| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5269068
Max Phase: Preclinical
Molecular Formula: C18H12F4N6
Molecular Weight: 388.33
Associated Items:
Representations
Canonical SMILES: Fc1ccc(-n2ncc3c(-c4cncnc4NCC(F)(F)F)ccnc32)cc1
Standard InChI: InChI=1S/C18H12F4N6/c19-11-1-3-12(4-2-11)28-17-15(8-27-28)13(5-6-24-17)14-7-23-10-26-16(14)25-9-18(20,21)22/h1-8,10H,9H2,(H,23,25,26)
Standard InChI Key: UKLIVANDMDXUBH-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 17A1 3627 Activities
Cytochrome P450 1A2 26471 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 388.33 | Molecular Weight (Monoisotopic): 388.1060 | AlogP: 3.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.98 | CX LogP: 3.12 | CX LogD: 3.11 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.83 |
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):