Query Molecule Profile Results

Molecule: 84

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Bioactive Database Search Results

Bioactive	TanSim	Source	ActClass	Action	LitRef	Annotations
	1.000	CBNK2005	bioactive	Muscarinic acetylcholine receptor Antagonist (1) muscarinic receptor antagonist (2) Known Drug - Indications/Usage: overactive bladder, incontinence (2)	NA	CBNKID: 1673 MOLNAME: tolterodine
	1.000	CMCR2004	Anticholinergic	Anticholinergic	(1) Eur. Pat. EP 325,571, 26 Jul (1989).	ChemicalName: TOLTERODINE LogP: 5.73 CommericalSource: Kabi Vitrum, Sweden pKa: NA CAS: 124937-51-5
	0.509	CMCR2004	Antispasmodic	Antispasmodic	(1) Brit. Pat. 808 158 (1959).	ChemicalName: DIISOPROMINE LogP: 5.66 CommericalSource: Corina 2.62 pKa: NA CAS: 5966-41-6
	0.443	CMCR2004	Muscarinic antagonist	Muscarinic antagonist	(4) Methods Find Exp Clin Pharmacol, 2002, 24(10), p. 703	ChemicalName: NA LogP: 5.25 CommericalSource: Schwarz Pharma AG pKa: NA CAS: 286930-03-8
	1.000	MCSRBASC	Bioactive	muscarinic receptor antagonist	NULL	MOLNAME: TOLTERODINE HYDROCHLORIDE ID: 01504402 CAS: 124937-51-5 [tolterodine]
	1.000	MDDR2004	Urinary Incontinence, Agent for	ACTION - Muscarinic receptor antagonist.	1) WHO Drug Inform 1991, 5(2): 92 .	ChemicalName: TOLTERODINE TARTRATE TestingPhase: Launched CommericalSource: Pfizer PatentNumber: EP 325571;19890726 WO 8906644;19890727 CAS: 124937-51-5
	1.000	MDDR2004	Urinary Incontinence, Agent for	NULL	NULL	ChemicalName: rac-TOLTERODINE TestingPhase: Biological Testing CommericalSource: Pfizer PatentNumber: EP 325571;19890726 WO 8906644;19890727 CAS: NA
	0.683	MDDR2004	Urinary Incontinence, Agent for	NULL	NULL	ChemicalName: 154877 TestingPhase: Biological Testing CommericalSource: Pfizer PatentNumber: EP 325571;19890726 WO 8906644;19890727 CAS: NA
	0.661	MDDR2004	Urinary Incontinence, Agent for	ACTION - Agent for the treatment of urinary incontinence, a specifically claimed compound within a series of 3, 3-diphenylpropylamine derivatives that displays potent anticholinergic activity, as demo	NULL	ChemicalName: 211336 TestingPhase: Biological Testing CommericalSource: Pharmacia PatentNumber: WO 9411337;940526 CAS: NA
	0.609	MDDR2004	Bronchodilator	NULL	NULL	ChemicalName: 339653 TestingPhase: Biological Testing CommericalSource: Pfizer PatentNumber: WO 0335599;20030501 CAS: NA
	0.609	MDDR2004	Bronchodilator	ACTION - Antimuscarinic agent giving Ki values of 0.33, 0.45, 0.20, 0.39 and 0.25 nM, respectively, at muscarinic M1, M2, M3, M4 and M5 receptors in binding assays. In vivo, it was able to block metha	NULL	ChemicalName: 339651 TestingPhase: Biological Testing CommericalSource: Pfizer PatentNumber: WO 0335599;20030501 CAS: NA
	0.567	MDDR2004	Bronchodilator	NULL	NULL	ChemicalName: 339655 TestingPhase: Biological Testing CommericalSource: Pfizer PatentNumber: WO 0335599;20030501 CAS: NA
	0.559	MDDR2004	Bronchodilator	NULL	NULL	ChemicalName: 339659 TestingPhase: Biological Testing CommericalSource: Pfizer PatentNumber: WO 0335599;20030501 CAS: NA
	0.559	MDDR2004	Bronchodilator	NULL	NULL	ChemicalName: 339658 TestingPhase: Biological Testing CommericalSource: Pfizer PatentNumber: WO 0335599;20030501 CAS: NA
	0.559	MDDR2004	Bronchodilator	NULL	NULL	ChemicalName: 339657 TestingPhase: Biological Testing CommericalSource: Pfizer PatentNumber: WO 0335599;20030501 CAS: NA
	0.543	MDDR2004	Muscarinic (M2) Antagonist	ACTION - Muscarinic receptor antagonist that gave Ki values of 105 and 50 nM, respectively, in binding assays at muscarinic M2 and M3 receptors. Potentially useful for the treatment of urinary inconti	Kumar, N. et al. 227th ACS Natl Meet (March 28-April 1, Anaheim) 2004, Abst MEDI 280.	ChemicalName: 364031 TestingPhase: Biological Testing CommericalSource: Ranbaxy PatentNumber: WO 0414363;20040219 CAS: NA
	0.513	MDDR2004	Muscarinic (M2) Antagonist	NULL	NULL	ChemicalName: 364032 TestingPhase: Biological Testing CommericalSource: Ranbaxy PatentNumber: WO 0414363;20040219 CAS: NA
	0.508	MDDR2004	Urinary Incontinence, Agent for	NULL	NULL	ChemicalName: 154879 TestingPhase: Biological Testing CommericalSource: Pfizer PatentNumber: EP 325571;19890726 WO 8906644;19890727 CAS: NA
	0.464	MDDR2004	Urinary Incontinence, Agent for	NULL	NULL	ChemicalName: 154878 TestingPhase: Biological Testing CommericalSource: Pfizer PatentNumber: EP 325571;19890726 WO 8906644;19890727 CAS: NA
	0.443	MDDR2004	Urinary Incontinence, Agent for	ACTION - Antimuscarinic agent, as demonstrated by its ability to antagonize carbachol-induced contractions of rat bladder strips (pA2 = 8.7), with the ability to strongly increase bladder capacity a	1) Schwarz Pharma Third Quarter Report 2000.	ChemicalName: FESOTERODINE TestingPhase: Phase III CommericalSource: Schwarz PatentNumber: DE 19955190;20010621 WO 0135957;20010525 CAS: 286930-03-8 286930-02-7
	0.419	MDDR2004	Urinary Incontinence, Agent for	NULL	NULL	ChemicalName: 154876 TestingPhase: Biological Testing CommericalSource: Pfizer PatentNumber: EP 325571;19890726 WO 8906644;19890727 CAS: NA
	0.400	MDDR2004	Chronic Obstructive Pulmonary Disease, Agent for	ACTION - Anticholinergic oxybutynin analogue for use in the treatment of urinary incontinence, chronic obstructive pulmonary disease, and also as a mydriatic agent and antiperspirant. Other exemplifie	NULL	ChemicalName: 331455 TestingPhase: Biological Testing CommericalSource: ARYx Therapeutics PatentNumber: WO 0296855;20021205 CAS: NA

Toxicity Database Search Results

ToxicMol	TanSim	Source	ActClass	Action	LitRef	Annotations
NO HITS

Available Compounds Database Search

Available	SimTan	Source	Category	SuppID	PlateID	Well	Annotations
	0.442	ASNX	CherryPickable	BAS 07566780	NA	NA	COMPANY: Asinex COLLECTION: Gold Screening Set MOLNAME: 3-(2-Hydroxy-5-methyl-phenyl)-3-phenyl-1-piperazin-1-yl-propan-1-one AVAILABLE: 142 PURITY: 98
	0.425	ASNX	CherryPickable	BAS 07566775	NA	NA	COMPANY: Asinex COLLECTION: Gold Screening Set MOLNAME: N-Furan-2-ylmethyl-3-(2-hydroxy-5-methyl-phenyl)-3-phenyl-propionamide AVAILABLE: 137 PURITY: 94
	1.000	BASC	ScreenEntirePlates	AB-00131563:BATCH-01	01841MS	E08	COMPANY: Bay Area Screening Center INFO: Microsource 96 well plate
	0.425	BASC	ScreenEntirePlates	AB-00107521:BATCH-01	01514SF-MA01	G05	COMPANY: Bay Area Screening Center INFO: Stanford 30K exchange 96 well plate
	0.544	CHDV	CherryPickable	5914-0547	NA	NA	COMPANY: Chemical Diversity COLLECTION: InterDiv synth AVAILABLE: 108
	0.466	CHDV	CherryPickable	6136-0188	NA	NA	COMPANY: Chemical Diversity COLLECTION: InterDiv synth AVAILABLE: 26
	0.453	CHDV	CherryPickable	5914-0538	NA	NA	COMPANY: Chemical Diversity COLLECTION: InterDiv synth AVAILABLE: 27
	0.453	CHDV	CherryPickable	6058-0213	NA	NA	COMPANY: Chemical Diversity COLLECTION: InterDiv synth AVAILABLE: 104
	0.442	CHDV	CherryPickable	6190-0788	NA	NA	COMPANY: Chemical Diversity COLLECTION: InterDiv synth AVAILABLE: 69
	0.430	CHDV	CherryPickable	5914-0543	NA	NA	COMPANY: Chemical Diversity COLLECTION: InterDiv synth AVAILABLE: 92
	0.507	CHMB	CherryPickable	7770548	NA	NA	COMPANY: ChemBridge COLLECTION: Express Pick
	0.486	CHMB	CherryPickable	7776049	NA	NA	COMPANY: ChemBridge COLLECTION: Express Pick
	0.479	CHMB	CherryPickable	7919609	NA	NA	COMPANY: ChemBridge COLLECTION: Express Pick
	0.466	CHMB	CherryPickable	7098288	NA	NA	COMPANY: ChemBridge COLLECTION: Express Pick
	0.449	CHMB	CherryPickable	7041059	NA	NA	COMPANY: ChemBridge COLLECTION: Express Pick
	0.442	CHMB	CherryPickable	7646432	NA	NA	COMPANY: ChemBridge COLLECTION: Express Pick
	0.425	CHMB	CherryPickable	7659139	NA	NA	COMPANY: ChemBridge COLLECTION: Express Pick
	0.410	CHMB	CherryPickable	7771833	NA	NA	COMPANY: ChemBridge COLLECTION: Express Pick
	0.410	CHMB	CherryPickable	7919610	NA	NA	COMPANY: ChemBridge COLLECTION: Express Pick
	0.405	CHMB	CherryPickable	7919611	NA	NA	COMPANY: ChemBridge COLLECTION: Express Pick
	0.400	CHMB	CherryPickable	7844893	NA	NA	COMPANY: ChemBridge COLLECTION: Express Pick
	0.425	SPEC	CherryPickable	AJ-292/42006302	NA	NA	COMPANY: Specs COLLECTION: Screening Compounds MOLNAME: N-(2-furylmethyl)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanamide
	0.442	TCRS	CherryPickable	ST5027515	NA	NA	COMPANY: Tocris COLLECTION: Screening Set MW: 324.42 PURITY: 90 SHIPWIN: 10
	0.425	TCRS	CherryPickable	ST5027514	NA	NA	COMPANY: Tocris COLLECTION: Screening Set MW: 335.4 PURITY: 90 SHIPWIN: 10

ADME Profiler (v1.5) Results

Probe

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

3.0 High Lipophilicity (AlogP = 5.66)

Failed 1 of 4 Rules

NONE

Good Passive Int. Perm.

Low Solubility:(LogSw =-5.57 mol/L)

Low Solubility:(LogSw =-5.96 mol/L)

Very High BBB Penetration: (LogBBB =1.21)

High Plasma Protein Binding (>=95%)

Likely CYP2D6 Inh: (P=0.70)

Unlikely Hep. Toxin: (P=0.24)

NONE

Outside Ghose Optimal AlogP (AlogP = 5.66)

Failed 1 of 4 Rules

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