Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5286021
Max Phase: Preclinical
Molecular Formula: C20H15NS
Molecular Weight: 301.41
Associated Items:
ID: ALA5286021
Max Phase: Preclinical
Molecular Formula: C20H15NS
Molecular Weight: 301.41
Associated Items:
Canonical SMILES: Cc1ccncc1-c1cccc2c(-c3ccccc3)csc12
Standard InChI: InChI=1S/C20H15NS/c1-14-10-11-21-12-18(14)16-8-5-9-17-19(13-22-20(16)17)15-6-3-2-4-7-15/h2-13H,1H3
Standard InChI Key: DKFMPQWYTOAJCQ-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 301.41 | Molecular Weight (Monoisotopic): 301.0925 | AlogP: 5.94 | #Rotatable Bonds: 2 |
Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
#RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 5.45 | CX LogP: 5.44 | CX LogD: 5.44 |
Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.45 | Np Likeness Score: -0.78 |
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] |
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