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ID: ALA5290029
Max Phase: Preclinical
Molecular Formula: C16H11FN6
Molecular Weight: 306.30
Associated Items:
Representations
Canonical SMILES: Nc1ncncc1-c1ccnc2c1cnn2-c1ccc(F)cc1
Standard InChI: InChI=1S/C16H11FN6/c17-10-1-3-11(4-2-10)23-16-14(8-22-23)12(5-6-20-16)13-7-19-9-21-15(13)18/h1-9H,(H2,18,19,21)
Standard InChI Key: OEVSKJAZBGCGII-UHFFFAOYSA-N
Associated Targets(Human)
CYP17A1 Tclin Cytochrome P450 17A1 (3627 Activities)
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP21A2 Tchem Cytochrome P450 21 (835 Activities)
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CYP11B1 Tclin Cytochrome P450 11B1 (1750 Activities)
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NR1I2 Tchem Pregnane X receptor (6667 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
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CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)
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Associated Targets(non-human)
CYP17A1 Steroid 17-alpha-hydroxylase/17,20 lyase (21 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 306.30 | Molecular Weight (Monoisotopic): 306.1029 | AlogP: 2.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.17 | CX LogP: 1.86 | CX LogD: 1.86 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: -1.64 |
References
| 1. Padmakar Darne C, Velaparthi U, Saulnier M, Frennesson D, Liu P, Huang A, Tokarski J, Fura A, Spires T, Newitt J, Spires VM, Obermeier MT, Elzinga PA, Gottardis MM, Jayaraman L, Vite GD, Balog A.. (2022) The discovery of BMS-737 as a potent, CYP17 lyase-selective inhibitor for the treatment of castration-resistant prostate cancer., 75 [PMID:36031020] [10.1016/j.bmcl.2022.128951] |
Source
Source(1):