St. Jude Research

Query Molecule Profile Results

Molecule: 49

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Bioactive Database Search Results

Bioactive TanSim Source ActClass Action LitRef Annotations
2 1.000 CBNK2005 bioactive Known Drug - Indications/Usage: Antipsychotic; tranquilliser; neuroleptic (1)
NA CBNKID: 1459
MOLNAME: periciazine
SOLUBILITY: DMSO
CAS: 2622-26-6
VENDOR: ASDI P2589
MicroSource 1503936
NINDS 1503936

8 0.512 CBNK2005 bioactive Known Drug - Indications/Usage: Tranquilliser (1)
NA CBNKID: 1465
MOLNAME: perphenazine
SOLUBILITY: DMSO
CAS: 58-39-9
NSC: 150866
VENDOR: MicroSource 1503934
NINDS 1503934
Sigma-Aldrich P9096

22 0.489 CBNK2005 bioactive Dopamine receptor Antagonist (1)
Known Drug - Indications/Usage: Tranquilliser (1)
NA CBNKID: 1130
MOLNAME: flufenazine
SOLUBILITY: DMSO
CAS: 146-56-5
NSC: 62323
VENDOR: ASDI F8548
ChemDiv 4029-0001
MicroSource 1500994
NINDS 1500994
Sigma-Aldrich F4765
Sigma-Lopac F101

27 0.488 CBNK2005 bioactive Dopamine receptor Antagonist (1)
Known Drug - Indications/Usage: Tranquilliser; antiemetic; antineoplastic (1)
NA CBNKID: 1041
MOLNAME: prochlorperazine
SOLUBILITY: DMSO
CAS: 1257-78-9
VENDOR: MicroSource 1500505
NINDS 1500505
Sigma-Aldrich P3847
Sigma-Aldrich P7152
Sigma-Aldrich P9178
Sigma-Lopac P122

31 0.487 CBNK2005 bioactive NA NA CBNKID: 3234
MOLNAME: perazine fendizoate
38 0.462 CBNK2005 bioactive D1 dopamine receptor-interacting protein calcyon Antagonist (1)
D(2) dopamine receptor Antagonist (1)
IKCa/Potassium blocker (2)
Known Drug - Indications/Usage: Tranquilliser; antiemetic; neuroleptic agent (1)
Post, A. 1980
CBNKID: 437
MOLNAME: trifluoperazine
SOLUBILITY: Water
CAS: 440-17-5
NSC: 17474
VENDOR: ASDI T8516
Biomol CA-310
MicroSource 1500591
NCI 17474
NINDS 1500591
Sigma-Lopac T107

45 0.457 CBNK2005 bioactive Dopamine receptor Antagonist (1)
NA CBNKID: 3057
MOLNAME: thiethylperazine
53 0.429 CBNK2005 bioactive NA NA CBNKID: 3019
MOLNAME: fluphenazine enanthate
3 1.000 CMCR2004 Antipsychotic Antipsychotic (1) Robert et al., Fr. Pat. 1 212 031 (1960). ChemicalName: PERICIAZINE
LogP: 3.93
CommericalSource: Rhone-Poulenc, France
pKa: 8.30
CAS: 2622-26-6
6 0.523 CMCR2004 Antiemetic Antiemetic (1) J. Cusic et al., U.S. Pat. 2 957 870 (1960). ChemicalName: PIPAMAZINE
LogP: 4.50
CommericalSource: Searle
pKa: 8.60
CAS: 84-04-8
10 0.512 CMCR2004 Antipsychotic Antipsychotic (3) W. Modell, Ed., 'Drugs in Current Use', Springer Publ. Co., Inc., NY, 1964. ChemicalName: PERPHENAZINE
LogP: 3.82
CommericalSource: Schering (Trilafon)
pKa: 7.80
CAS: 58-39-9
13 0.511 CMCR2004 Antiemetic Antiemetic (1) Jacob et al., Ger. Pat. 1 092 476 (1962). ChemicalName: METOPIMAZINE
LogP: 2.42
CommericalSource: Rhone-Poulenc; DuPont
pKa: NA
CAS: 14008-44-7
15 0.500 CMCR2004 Anxiolytic Anxiolytic (1) Brit. Pat. 861 807 (1961). ChemicalName: PIPERACETAZINE
LogP: 5.05
CommericalSource: Searle; Merrell Dow (Quide)
pKa: NA
CAS: 3819-00-9
16 0.500 CMCR2004 Antipsychotic Antipsychotic (1) Pharmacokinetics: Arzneimittel-Forsch, 1979, 29, p.1056 ChemicalName: PIPOTIAZINE
LogP: 4.42
CommericalSource: Rhone-Poulenc Rorer (Piportil)
pKa: NA
CAS: 39860-99-6
17 0.489 CMCR2004 Antipsychotic Antipsychotic NULL ChemicalName: CYCLOPHENAZINE
LogP: 5.90
CommericalSource: Lilly
pKa: NA
CAS: 17692-26-1
18 0.489 CMCR2004 Antipsychotic Antipsychotic (1) Tislow et al., U.S. Pat. 3 023 146 (1962). ChemicalName: CARPHENAZINE
LogP: 3.34
CommericalSource: Wyeth (Proketazine)
pKa: NA
CAS: 2622-30-2
23 0.489 CMCR2004 Antipsychotic Antipsychotic (2) eidem, U.S. Pat. 3 194 733 (1965). ChemicalName: FLUPHENAZINE
LogP: 4.13
CommericalSource: Squibb (Prolixin)
pKa: 8.10
CAS: 69-23-8
25 0.488 CMCR2004 Antipsychotic Antipsychotic (2) W. Modell, Ed., 'Drugs in Current Use', Springer Publ.Co.,Inc., NY, 1964. ChemicalName: PROCHLORPERAZINE
LogP: 4.79
CommericalSource: Rhone-Poulenc, France; Smith Kline & French (Compazine)
pKa: 8.10
CAS: 58-38-8
32 0.487 CMCR2004 Antipsychotic Antipsychotic (1) The Merck Index, 11th Ed., 1989, entry 7108. ChemicalName: PERAZINE
LogP: 4.15
CommericalSource: Corina 2.62
pKa: 8.01
CAS: 84-97-9
33 0.483 CMCR2004 Antipsychotic Antipsychotic (2) L.E. Hollister et al., Arch. Gen. Psychiatry, 1971, 24, 273-278. ChemicalName: ACETOPHENAZINE
LogP: 2.85
CommericalSource: Schering-Plough (Tindal)
pKa: NA
CAS: 2751-68-0
34 0.474 CMCR2004 Neuroleptic Neuroleptic NULL ChemicalName: FUROMAZINE
LogP: 4.27
CommericalSource: Corina 2.62
pKa: NA
CAS: 28532-90-3
36 0.467 CMCR2004 Neuroleptic Neuroleptic (2) E. Usdin et al., 'Psychotropic Drugs & Related Compounds', DHEW Publ. (HSM) 72-9074, 1972, 2nd. ed., p 52, entry no. 124. ChemicalName: THIOPROPERAZINE
LogP: 3.20
CommericalSource: Rhone-Poulenc, France; Smith Kline & French (Vontil)
pKa: NA
CAS: 316-81-4
35 0.467 CMCR2004 Antipsychotic Antipsychotic (2) E.L. Anderson et al., Arzneim.-Forsch., 1962, 12, 937. ChemicalName: THIOPROPAZATE
LogP: 4.82
CommericalSource: Searle (Dartal)
pKa: 7.15
CAS: 84-06-0
37 0.462 CMCR2004 Anxiolytic Anxiolytic (3) A. Post et al. in 'Analytical Profiles of Drug Substances', ed. K. Florey, Academic Press, NY, 1980, v.9, pp 543-581. ChemicalName: TRIFLUOPERAZINE
LogP: 5.11
CommericalSource: Smith Kline & French (Stelazine)
pKa: 8.10
CAS: 117-89-5
43 0.460 CMCR2004 Anxiolytic Anxiolytic (2) P.N. Craig et al., J. Org. Chem., 1961, 26, 1138. ChemicalName: CYAMEMAZINE
LogP: 4.53
CommericalSource: Rhone-Poulenc, France; Smith Kline & French
pKa: NA
CAS: 3546-03-0
44 0.457 CMCR2004 Anxiolytic Anxiolytic (1) Schuler et al., U.S. Pat. 3 040 043 (1962). ChemicalName: HOMOFENAZINE
LogP: 4.63
CommericalSource: Degussa, FRG
pKa: NA
CAS: 3833-99-6
46 0.457 CMCR2004 Antiemetic Antiemetic (1) Bourquin et al., Helv. Chim. Acta, 1958, 41, 1072. ChemicalName: THIETHYLPERAZINE
LogP: 5.24
CommericalSource: Boehringer-Ingel., FRG; Sandoz, Switz.
pKa: NA
CAS: 1420-55-9
47 0.449 CMCR2004 Antipsychotic Antipsychotic (1) USAN 96, pg. 511. ChemicalName: OXAPRAZINE
LogP: 4.41
CommericalSource: SD 270-07 as succinate
pKa: NA
CAS: 7456-12-4
7564-03-6
48 0.442 CMCR2004 Neuroleptic Neuroleptic (1) Fed. Proc., 1978, 37, 1415 abst. ChemicalName: DUOPERONE
LogP: 7.85
CommericalSource: Robins
pKa: NA
CAS: 62030-88-0
49 0.442 CMCR2004 Antipsychotic Antipsychotic (1) Hoerlein et al., Ger. Pat. 1 120 451 (1961). ChemicalName: BUTAPERAZINE
LogP: 4.81
CommericalSource: Bayer, FRG; Riker
pKa: NA
CAS: 653-03-2
51 0.436 CMCR2004 Neuroleptic Neuroleptic (3) Boissier et al., Ann. Pharm. Franc., 1972, 30, 851. ChemicalName: OXAFLUMAZINE
LogP: 5.37
CommericalSource: Corina 2.62
pKa: NA
CAS: 16498-21-8
52 0.433 CMCR2004 Antipsychotic Antipsychotic (1) Arzneim.-Forsch., 1971, 21, 289. ChemicalName: IMICLOPAZINE
LogP: 4.13
CommericalSource: Asta-Werke, FRG
pKa: NA
CAS: 7224-08-0
54 0.429 CMCR2004 Antipsychotic Antipsychotic (1) K. Florey, Ed., in 'Analytical Profiles of Drug Substances', Academic Press, NY, 1973, vol.2, pp 245-262. ChemicalName: FLUPHENAZINE ENANTHATE
LogP: 7.60
CommericalSource: Squibb (Prolixin Enanthate)
pKa: NA
CAS: 2746-81-8
55 0.424 CMCR2004 Anxiolytic Anxiolytic (2) A. Kubokura et al., ibid., 765. ChemicalName: SPICLOMAZINE
LogP: 5.76
CommericalSource: Yoshitomi, Japan
pKa: NA
CAS: 24527-27-3
59 0.421 CMCR2004 Antipsychotic Antipsychotic (1) USAN 96, pg. 307. ChemicalName: FLUPHENAZINE DECANOATE
LogP: 9.07
CommericalSource: Corina 2.62
pKa: NA
CAS: 5002-47-1
60 0.417 CMCR2004 Antipsychotic Antipsychotic (2) Julou et al., Therapie, 1973, 28, 475. ChemicalName: PIPOTIAZINE PALMITATE
LogP: 12.30
CommericalSource: Rhone-Poulenc, France
pKa: NA
CAS: 37517-26-3
61 0.417 CMCR2004 Anxiolytic Anxiolytic (2) Julon et al., Compt. Rend. Soc. Biol., 1966, 160, 1852. ChemicalName: PERIMETAZINE
LogP: 4.88
CommericalSource: Rhone-Poulenc, France
pKa: NA
CAS: 13093-88-4
65 0.406 CMCR2004 Anxiolytic Anxiolytic (1) Toldy et al., Acta Chim. Acad. Sci. Hung., 1964, 42, 351. ChemicalName: METOFENAZATE
LogP: 5.79
CommericalSource: Corina 2.62
pKa: NA
CAS: 388-51-2
9 0.512 LPAC2004 Dopamine Antagonist D2 dopamine receptor antagonist; sigma receptor agonist; phenothiazine antipsychotic NA MOLNAME: Perphenazine
CATNUM: P 6402
21 0.489 LPAC2004 Dopamine Antagonist Dopamine receptor antagonist; antipsychotic NA MOLNAME: Fluphenazine dihydrochloride
CATNUM: F 4765
29 0.488 LPAC2004 Dopamine Antagonist Antipsychotic agent; used in the treatment of spastic gastrointestinal disorders NA MOLNAME: Prochlorperazine dimaleate
CATNUM: P 9178
42 0.462 LPAC2004 Dopamine Antagonist Calmodulin antagonist; dopamine receptor antagonist; antipsychotic; sedative NA MOLNAME: Trifluoperazine dihydrochloride
CATNUM: T 8516
5 1.000 MCSR2004 Bioactive Standard Therap cat: antipsychotic NULL MOLNAME: PERICIAZINE
SN: 538985294
ID: 01503936
12 0.512 MCSR2004 Bioactive Standard Therap cat: antipsychotic NULL MOLNAME: PERPHENAZINE
SN: 538980397
ID: 01503934
19 0.489 MCSR2004 Bioactive Standard Therap cat: H1 antihistamine NULL MOLNAME: FLUFENAZINE HYDROCHLORIDE
SN: 1210744
ID: 01500994
30 0.488 MCSR2004 Bioactive Standard Therap cat: anti-emetic; antipsychotic; treatment of vertigo NULL MOLNAME: PROCHLORPERAZINE EDISYLATE
SN: 402
ID: 01500505
40 0.462 MCSR2004 Bioactive Standard Therap cat: antipsychotic NULL MOLNAME: TRIFLUOPERAZINE HYDROCHLORIDE
SN: 483
ID: 01500591
4 1.000 MCSRBASC Bioactive antipsychotic NULL MOLNAME: PERICIAZINE
ID: 01503936
CAS: 2622-26-6
11 0.512 MCSRBASC Bioactive antipsychotic NULL MOLNAME: PERPHENAZINE
ID: 01503934
CAS: 58-39-9
20 0.489 MCSRBASC Bioactive H1 antihistamine NULL MOLNAME: FLUFENAZINE HYDROCHLORIDE
ID: 01500994
28 0.488 MCSRBASC Bioactive antiemetic, antipsychotic, treatment of vertigo NULL MOLNAME: PROCHLORPERAZINE EDISYLATE
ID: 01500505
CAS: 1257-78-9, 84-02-6 [prochlorperazine maleate], 58-38-8 [prochlorperazine]
39 0.462 MCSRBASC Bioactive antipsychotic NULL MOLNAME: TRIFLUOPERAZINE HYDROCHLORIDE
ID: 01500591
CAS: 440-17-5, 117-89-5 [trifluoperazine]
1 1.000 MDDR2004 Antipsychotic NULL NULL ChemicalName: PERICIAZINE
TestingPhase: Launched
CommericalSource: Aventis Pharma
PatentNumber: NA
CAS: 2622-26-6
7 0.512 MDDR2004 Antipsychotic NULL NULL ChemicalName: PERPHENAZINE
TestingPhase: Launched
CommericalSource: Schering-Plough
PatentNumber: NA
CAS: 58-39-9
14 0.500 MDDR2004 Antipsychotic NULL NULL ChemicalName: PIPOTHIAZINE
TestingPhase: Launched
CommericalSource: Aventis Pharma
PatentNumber: NA
CAS: 39860-99-6
24 0.489 MDDR2004 Anxiolytic NULL NULL ChemicalName: FLUPHENAZINE HYDROCHLORIDE
TestingPhase: Launched
CommericalSource: Bristol-Myers Squibb
Schering-Plough
PatentNumber: NA
CAS: 69-23-8
146-56-5
26 0.488 MDDR2004 Antiemetic ACTION - Known antiemetic agent, often used to limit 1) Kramer, R.A. Proc Amer Assoc Cancer Res 1989, 30: Abst 1839. ChemicalName: PROCHLORPERAZINE
TestingPhase: Phase I
CommericalSource: Harvard University
PatentNumber: NA
CAS: 58-38-8
41 0.462 MDDR2004 Anxiolytic NULL NULL ChemicalName: TRIFLUOPERAZINE HYDROCHLORIDE
TestingPhase: Launched
CommericalSource: GlaxoSmithKline
Theraplix
PatentNumber: NA
CAS: 440-17-5
117-89-5
50 0.438 MDDR2004 Analgesic, Non-Opioid ACTION - Analgesic and antipsychotic agent, whose analgesic activity was shown in the phenyl-p-quinone writhing assay in mice (ED50 = 6.1 and 1.3 mg/kg s.c. for title compound and pentazocine, respect NULL ChemicalName: 147267
TestingPhase: Biological Testing
CommericalSource: Aventis Pharma
PatentNumber: EP 290985;19881117
JP 88287778;19881124
US 4812456;19890314
CAS: NA
56 0.422 MDDR2004 Analgesic, Non-Opioid NULL NULL ChemicalName: 148970
TestingPhase: Biological Testing
CommericalSource: Aventis Pharma
PatentNumber: EP 290985;19881117
JP 88287778;19881124
US 4812456;19890314
CAS: NA
57 0.422 MDDR2004 Antipsychotic NULL NULL ChemicalName: 173077
TestingPhase: Biological Testing
CommericalSource: Gedeon Richter
PatentNumber: EP 414422;19910227
JP 91077885;19910403
CAS: NA
58 0.422 MDDR2004 Antipsychotic NULL NULL ChemicalName: 173078
TestingPhase: Biological Testing
CommericalSource: Gedeon Richter
PatentNumber: EP 414422;19910227
JP 91077885;19910403
CAS: NA
62 0.412 MDDR2004 Antimalarial ACTION - Multidrug resistance modulator able to completely restore the sensitivity to chloroquine in chloroquine-resistant Plasmodium falciparum-infected cells at 50 ng/ml. Compound also exhibited int Guan, J. et al. J Med Chem 2002, 45(13): 2741. ChemicalName: 320817
TestingPhase: Biological Testing
CommericalSource: Walter Reed Army Institute
PatentNumber: NA
CAS: NA
63 0.412 MDDR2004 Antipsychotic ACTION - Antipsychotic and antiallergic agent that displayed a potent protective effect against the lethal effects of amphetamine in mice (ED50 = 0.6 mg/kg p.o.). It also potently inhibited the condit NULL ChemicalName: 170910
TestingPhase: Biological Testing
CommericalSource: Gedeon Richter
PatentNumber: EP 414422;19910227
JP 91077885;19910403
CAS: NA
64 0.408 MDDR2004 Antipsychotic NULL NULL ChemicalName: 173080
TestingPhase: Biological Testing
CommericalSource: Gedeon Richter
PatentNumber: EP 414422;19910227
JP 91077885;19910403
CAS: NA
66 0.402 MDDR2004 Analgesic, Non-Opioid ACTION - A specifically claimed compound within a series of 1-[(phenothiazin-10-yl)alkyl]-alpha-phenyl-4-piperidinemethanol derivatives with analgesic and antipsychotic activity, as determined by inhi NULL ChemicalName: 148190
TestingPhase: Biological Testing
CommericalSource: Aventis Pharma
PatentNumber: EP 293813;19881207
JP 89045384;19890217
CAS: NA
67 0.402 MDDR2004 Antipsychotic NULL NULL ChemicalName: 173079
TestingPhase: Biological Testing
CommericalSource: Gedeon Richter
PatentNumber: EP 414422;19910227
JP 91077885;19910403
CAS: NA

Toxicity Database Search Results

ToxicMol TanSim Source ActClass Action LitRef Annotations
1 0.473 NCIC2004 No growth inhibition activity on 9 NCI Panels
No cytotoxic activity on 9 NCI Panels
No cytostatic activity on 9 NCI Panels
NA NA MOLNAME: 59349
2 0.462 NCIC2004 No growth inhibition activity on 9 NCI Panels
No cytotoxic activity on 9 NCI Panels
No cytostatic activity on 9 NCI Panels
NA NA MOLNAME: 17474
3 0.462 NCIC2004 No growth inhibition activity on 10 NCI Panels
No cytotoxic activity on 10 NCI Panels
No cytostatic activity on 10 NCI Panels
NA NA MOLNAME: 46061
4 0.439 NCIC2004 No growth inhibition activity on 9 NCI Panels
No cytotoxic activity on 9 NCI Panels
No cytostatic activity on 9 NCI Panels
NA NA MOLNAME: 53638
5 0.439 NCIC2004 No growth inhibition activity on 9 NCI Panels
No cytotoxic activity on 9 NCI Panels
No cytostatic activity on 9 NCI Panels
NA NA MOLNAME: 169676
6 0.429 NCIC2004 No growth inhibition activity on 9 NCI Panels
No cytotoxic activity on 9 NCI Panels
No cytostatic activity on 9 NCI Panels
NA NA MOLNAME: 659131
7 0.424 NCIC2004 No growth inhibition activity on 9 NCI Panels
No cytotoxic activity on 9 NCI Panels
No cytostatic activity on 9 NCI Panels
NA NA MOLNAME: 290956
8 0.410 NCIC2004 No growth inhibition activity on 9 NCI Panels
No cytotoxic activity on 9 NCI Panels
No cytostatic activity on 9 NCI Panels
NA NA MOLNAME: 168977
9 0.402 NCIC2004 No growth inhibition activity on 9 NCI Panels
No cytotoxic activity on 9 NCI Panels
No cytostatic activity on 9 NCI Panels
NA NA MOLNAME: 676879

Available Compounds Database Search

Available SimTan Source Category SuppID PlateID Well Annotations
22 0.417 ASNX CherryPickable BAS 01176641 NA NA COMPANY: Asinex
COLLECTION: Gold Screening Set
MOLNAME: 3-(2-Chloro-phenothiazin-10-yl)-propionitrile
AVAILABLE: 220
PURITY: 94
30 0.400 ASNX CherryPickable BAS 01176650 NA NA COMPANY: Asinex
COLLECTION: Gold Screening Set
MOLNAME: 3-Phenothiazin-10-yl-propionitrile
AVAILABLE: 199
PURITY: 93
1 1.000 BASC ScreenEntirePlates AB-00131407:BATCH-01 01839MS E08 COMPANY: Bay Area Screening Center
INFO: Microsource 96 well plate
3 0.513 BASC ScreenEntirePlates AB-00039681:BATCH-01 0633CHMB-B1000-MAP00 F02 COMPANY: Bay Area Screening Center
INFO: Gallo CHMB 96 well plate
6 0.512 BASC ScreenEntirePlates AB-00131405:BATCH-01 01839MS E06 COMPANY: Bay Area Screening Center
INFO: Microsource 96 well plate
8 0.489 BASC ScreenEntirePlates AB-00130071:BATCH-01 01822MS D06 COMPANY: Bay Area Screening Center
INFO: Microsource 96 well plate
11 0.488 BASC ScreenEntirePlates AB-00130908:BATCH-01 01833MS A11 COMPANY: Bay Area Screening Center
INFO: Microsource 96 well plate
19 0.462 BASC ScreenEntirePlates AB-00130630:BATCH-01 01829MS E05 COMPANY: Bay Area Screening Center
INFO: Microsource 96 well plate
20 0.426 BASC ScreenEntirePlates AB-00047567:BATCH-01 0732CHMB-B1000-MAP00 F03 COMPANY: Bay Area Screening Center
INFO: Gallo CHMB 96 well plate
25 0.417 BASC ScreenEntirePlates AB-00029898:BATCH-01 0510CHMB-B1000-MAP00 H07 COMPANY: Bay Area Screening Center
INFO: Gallo CHMB 96 well plate
31 0.400 BASC ScreenEntirePlates AB-00082372:BATCH-02 01496SF-MA01 C05 COMPANY: Bay Area Screening Center
INFO: Stanford 30K exchange 96 well plate
28 0.400 BASC ScreenEntirePlates AB-00082372:BATCH-01 1184CHDV-C-MAP001 H06 COMPANY: Bay Area Screening Center
INFO: Cystic Fibrosis 50K CHDV 96 well plate
5 0.512 CHDV CherryPickable 3255-0165 NA NA COMPANY: Chemical Diversity
COLLECTION: InterDiv semi-nat
AVAILABLE: 7
10 0.489 CHDV CherryPickable 4029-0001 NA NA COMPANY: Chemical Diversity
COLLECTION: InterDiv semi-nat
AVAILABLE: 70
SALTDATA: 2 HCl
17 0.462 CHDV CherryPickable 4364-0230 NA NA COMPANY: Chemical Diversity
COLLECTION: InterDiv synth
AVAILABLE: 238
SALTDATA: HCl
23 0.417 CHDV CherryPickable 1646-0149 NA NA COMPANY: Chemical Diversity
COLLECTION: InterDiv semi-nat
AVAILABLE: 256
27 0.408 CHDV CherryPickable 4048-0241 NA NA COMPANY: Chemical Diversity
COLLECTION: InterDiv semi-nat
AVAILABLE: 1
SALTDATA: HOOCCOOH
32 0.400 CHDV CherryPickable 1893-0171 NA NA COMPANY: Chemical Diversity
COLLECTION: InterDiv synth
AVAILABLE: 57
18 0.462 CHMB CherryPickable 6773293 NA NA COMPANY: ChemBridge
COLLECTION: Express Pick
21 0.426 CHMB CherryPickable 5467004 NA NA COMPANY: ChemBridge
COLLECTION: Express Pick
24 0.417 CHMB CherryPickable 5216124 NA NA COMPANY: ChemBridge
COLLECTION: Express Pick
2 1.000 MCSR CherryPickable 01503936 NA NA COMPANY: Microsource
MOLNAME: PERICIAZINE
SN: 538985294
4 0.512 MCSR CherryPickable 01503934 NA NA COMPANY: Microsource
MOLNAME: PERPHENAZINE
SN: 538980397
7 0.489 MCSR CherryPickable 01500994 NA NA COMPANY: Microsource
MOLNAME: FLUFENAZINE HYDROCHLORIDE
SN: 1210744
12 0.488 MCSR CherryPickable 01500505 NA NA COMPANY: Microsource
MOLNAME: PROCHLORPERAZINE EDISYLATE
SN: 402
16 0.462 MCSR CherryPickable 01500591 NA NA COMPANY: Microsource
MOLNAME: TRIFLUOPERAZINE HYDROCHLORIDE
SN: 483
13 0.467 SGSA CherryPickable R416053 NA NA COMPANY: Sigma SALOR
COLLECTION: Screening Set
MW: 393.48
PURITY: 95
SHIPWIN: 7
9 0.489 SPEC CherryPickable AE-641/11157173 NA NA COMPANY: Specs
COLLECTION: Screening Compounds
MOLNAME: 2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}-1-piperazinyl)ethanol
SALTDATA: 2 HCl
14 0.462 SPEC CherryPickable AO-365/15161001 NA NA COMPANY: Specs
COLLECTION: Screening Compounds
MOLNAME: 10-{3-[4-(2-chloroethyl)-1-piperazinyl]propyl}-2-(trifluoromethyl)-10H-phenothiazine
SALTDATA: 2 HCl
15 0.462 SPEC CherryPickable AO-365/11042001 NA NA COMPANY: Specs
COLLECTION: Screening Compounds
MOLNAME: 10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-10H-phenothiazine
SALTDATA: 2 HCl
26 0.416 SPEC CherryPickable AN-512/13209016 NA NA COMPANY: Specs
COLLECTION: Screening Compounds
MOLNAME: 10-[3-(4-benzoyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-10H-phenothiazine
29 0.400 SPEC CherryPickable AJ-292/11892086 NA NA COMPANY: Specs
COLLECTION: Screening Compounds
MOLNAME: 3-(10H-phenothiazin-10-yl)propanenitrile

ADME Profiler (v1.5) Results

Probe ID ADME Score Reflects the weighted contribution of all the ADME models except BBB; a molecule with a low score is more likely to be orally bioavailable and less toxic Lip. Viols. REOS Flags Int. Perm. Intestinal Permeability Model ADMET Aq. Sol. TETKO Aq. Sol. BBB Model Blood Brain Barrier Penetration Model Plasma Protein Binding CYP 2D6 Inh. Hep Tox Oprea Viols. Ghose Viols. S.F. Flags Suspect Feature Flag
49

2.0

NONE

NONE

Good Passive Int. Perm.

Low Solubility:(LogSw =-4.22 mol/L)

Low Solubility:(LogSw =-4.65 mol/L)

High BBB Penetration: (LogBBB =0.09)

Moderate Plasma Protein Binding (>=90%)

Likely CYP2D6 Inh: (P=0.85)

Unlikely Hep. Toxin: (P=0.18)

NONE

NONE

NONE


ADME Model Information

  • Lipinski Violations: (1) MW > 500,  (2) Num_H_Accs > 10,  (3) Num_H_Donors > 5, (4) AlogP > 6; (ref: Lipinski et al, Advanced Drug Delivery Reviews 46, 2001, 3–26)
  • REOS Features: Structures deemed inappropriate for HTS; (ref: Rishton, Drug Discovery Today, 2, 9, Sept 1997; M. Hann et al.  J. Chem. Inf. Comput. Sci. 39, 1999, 897–902.; Walters et al, Advanced Drug Delivery Reviews 54, 2002, 255–271; consultations with Medicinal Chemists)
  • Intestinal Permeability Model (%Abs): (a) 0 = Very Low Absorption; (b) 1 = Low Absorption; (c) 2 = Moderately absorbed; (d) 3 = Well absorbed (>90%); (ref: Egan et al, J. Med. Chem. 2000,43, 3867–3877; Egan, W.J., Lauri, G., Adv. Drug Del. Rev., 54, 273, 2001)
  • ADMET Solubility Model (Log mol/L): (a) 0 = Extremely Low Solubility (<-8.0); (b) 1 = Very Low Solubility (-8.0 – -6.0); (c) 2 = Low Solubility (-6.0 – -4.0); (d) 3 = Moderate Solubility (-4.0 – -2.0); (e) 4 = Optimal Solubility (-2.0 – 0.0); (f) 5 = Very Soluble (>0.0); (g) 6 = Undefined; (ref: Cheng, A. and Merz, Jr., K. "Prediction of aqueous solubility of a diverse set of compounds using quantitative structure-property relationships," J. Med. Chem. 2003, 46, 3572–3580).
  • TETKO Solubility Model (Log mol/L): (a) 0 = Extremely Low Solubility (<-8.0); (b) 1 = Very Low Solubility (-8.0 – -6.0); (c) 2 = Low Solubility (-6.0 – -4.0); (d) 3 = Moderate Solubility (-4.0 – -2.0), (e) 4 = Optimal Solubility (-2.0 – 0.0); (f) 5 = Very Soluble (>0.0); (ref: Scitegic's Pipeline Pilot model based on Tetko et al.,J Chem Inf. Comput. Sci, 2001, 41, 1488–1493, "Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices)
  • Blood Brain Barrier (BBB) Permation: (a) 0 = Undefined; (b) 1 = Outside Confidence Range; (c) 2 = Low Permation (Blood:Brain > 0.3); (d) 3 = Medium Permation (Blood:Brain 0.3 > 1:1); (e) 4 = High Permeation Brain:Blood 1:1 > 5:1); (f) 5 = Very High Permation (Blood:Brain > 5:1); (ref: Accelrys Proprietary model);
  • Plasma Protein Binding (PPB): (a) 0 = <90%; (b) 1 = >=90%, (c) 2 = >95%; (ref: Dixon, S.L. and Merz, K.M.M., Jr. "One-Dimensional Molecular Representations and Similarity Calculations: Methodology and Validation," J. Med. Chem., 2001, 44, 3795–3809.)
  • CYP 2D6 Inhibition: (a) 0 = Non-Inhibitor; (b) 1 = Inhibitor; (ref: Dixon, S.L., Villar, H.O., J. Comput. Aided Mol. Design, 13, 533 (1999).; Susnow, R.G., Dixon, SL, "Use of robust classification techniques for the prediction of human cytochrome P450 2D6 inhibition," J. Chem. Inf. Comput. Sci., 2003, 43, 1308–1315)
  • Hepatotoxicity: (a) 0 = Not Toxic; (b) 1 = Toxic; (ref: Dixon, SL; Villar, H.O., J. Comput. Aided Mol. Design, 13, 533 (1999); Cheng, A. and Dixon, SL In silico models for the prediction of dose-dependent human hepatotoxicity, J. Comput. Aided Mol. Design, 17, 811–823. (2003));
  • Ghose Violations: (1) -0.4 <= AlogP <= 5.6, (2) 160 <= MW <= 480, (3) 40 <= MR <= 130, (4) 20 <= Num_Atoms <= 70; (ref: A.K. Ghose et al, J. Comb. Chem. 1, 1999, 55–67)
  • Oprea Violations: (1) Num_H_Donors > 2, (2) 2 <= Num_H_Accs <= 9, (3) 2 <= Num_RBs <= 8, (4) 1 <= Num_Rings <= 4; (ref: Oprea, Journal of Computer-Aided Molecular Design, 14: 251–264, 2000)
  • Suspect Substructure Violations: Compounds gleamed from medicinal chemistry literature that are known to be problematic for developing drug candidates