Query Molecule Profile Results
Molecule: 2
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Bioactive Database Search Results
| Bioactive | TanSim | Source | ActClass | Action | LitRef | Annotations |
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1.000 | CMCR2004 | Antimalarial | Antimalarial | (1) Chem.Abst. 113:, 15206p (1990). | ChemicalName: ATOVAQUONE LogP: 5.55 CommericalSource: Burroughs Wellcome, UK (Metrone, Mepron) pKa: NA CAS: 95233-18-4 |
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0.576 | CMCR2004 | Antiprotozoal (veterinary) | Antiprotozoal (veterinary) | (1) Res. Vet. Sci., 1982, 32, 84. | ChemicalName: PARVAQUONE LogP: 3.28 CommericalSource: Wellcome, UK pKa: NA CAS: 4042-30-2 |
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1.000 | MCSR2004 | Natural product | Therap cat: antipneumocystic; antimalarial | NULL | MOLNAME: ATOVAQUONE SN: 538986152 ID: 01504210 |
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1.000 | MCSRBASC | Bioactive | antipneumocystic, antimalarial | NULL | MOLNAME: ATOVAQUONE ID: 01504210 CAS: 95233-18-4 |
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1.000 | MDDR2004 | Antiprotozoal | ACTION - Antiprotozoal agent. | 1) Hughes, W.T. et al. Antimicrob Agents Chemother 1990, 34(2): 225-8. | ChemicalName: ATOVAQUONE TestingPhase: Launched CommericalSource: GlaxoSmithKline PatentNumber: 1) EP 445141;19910911 JP 92504107;19920723 WO 9104021;19910404 2) EP 496729;19920805 WO 9105550;19910502 CAS: 95233-18-4 94015-53-9 |
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0.789 | MDDR2004 | Antiprotozoal | NULL | NULL | ChemicalName: 608C86 TestingPhase: Biological Testing CommericalSource: GlaxoSmithKline PatentNumber: EP 123238;841031 US 5053432;911001 CAS: NA |
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0.565 | MDDR2004 | Antiprotozoal | ACTION - Antiprotozoal agent with high in vitro | Croft, S.L. et al. J Antimicrob Chemother 1992, 30(6): 827. | ChemicalName: 250C86 TestingPhase: Preclinical CommericalSource: GlaxoSmithKline PatentNumber: EP 123238;841031 US 5053432;911001 CAS: NA |
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0.543 | MDDR2004 | Antiprotozoal | NULL | NULL | ChemicalName: 199417 TestingPhase: Biological Testing CommericalSource: GlaxoSmithKline PatentNumber: EP 537947;930421 WO 9307156;930415 CAS: NA |
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0.543 | MDDR2004 | Antiprotozoal | NULL | NULL | ChemicalName: 199416 TestingPhase: Biological Testing CommericalSource: GlaxoSmithKline PatentNumber: EP 537947;930421 WO 9307156;930415 CAS: NA |
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0.543 | MDDR2004 | Antiprotozoal | ACTION - Antiprotozoal agent, found active against infections caused by parasitic protozoa, e.g. malaria, coccidiosis, cryptosporidiosis and toxoplasmosis; it is also active against infections caused | NULL | ChemicalName: 196320 TestingPhase: Biological Testing CommericalSource: GlaxoSmithKline PatentNumber: EP 537947;930421 WO 9307156;930415 CAS: NA |
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0.487 | MDDR2004 | Antiprotozoal | NULL | NULL | ChemicalName: 199415 TestingPhase: Biological Testing CommericalSource: GlaxoSmithKline PatentNumber: EP 537947;930421 WO 9307156;930415 CAS: NA |
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0.447 | MDDR2004 | Antiinfective (AIDS) | ACTION - Water-soluble, orally active carbamate prodrug | 1) Comley, J.C.W. et al. 33rd Intersci Conf Antimicrob Agents Chemother (Oct 17-20, New Orleans) 1993, Abst 380 . | ChemicalName: 17C91 TestingPhase: Preclinical CommericalSource: GlaxoSmithKline PatentNumber: WO 9320044;931014 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 |
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1.000 | BASC | ScreenEntirePlates | AB-00131510:BATCH-01 | 01840MS | H03 | COMPANY: Bay Area Screening Center INFO: Microsource 96 well plate |
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0.409 | CHMB | CherryPickable | 5714516 | NA | NA | COMPANY: ChemBridge COLLECTION: Express Pick |
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0.410 | MAYB | CherryPickable | SB 02037 | NA | NA | COMPANY: Maybridge COLLECTION: Screening Set MOLNAME: 4-(4-chlorophenyl)cyclohexanecarboxylic acid ACDREF: MFCD00665919 |
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1.000 | MCSR | CherryPickable | 01504210 | NA | NA | COMPANY: Microsource MOLNAME: ATOVAQUONE SN: 538986155 |
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 |
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2 | 3.0 |
High Lipophilicity (AlogP = 5.31)Failed 1 of 4 Rules |
NONE |
Good Passive Int. Perm. |
Very Low Solubility:(LogSw =-6.24 mol/L) |
Very Low Solubility:(LogSw =-6.46 mol/L) |
High BBB Penetration: (LogBBB =0.61) |
High Plasma Protein Binding (>=95%) |
Likely CYP2D6 Inh: (P=0.71) |
Unlikely Hep. Toxin: (P=0.43) |
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