ID: ALA5286021

Max Phase: Preclinical

Molecular Formula: C20H15NS

Molecular Weight: 301.41

Associated Items:

Representations

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

Associated Targets(Human)

Cytochrome P450 17A1 3627 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 1A2 26471 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 301.41Molecular Weight (Monoisotopic): 301.0925AlogP: 5.94#Rotatable Bonds: 2
Polar Surface Area: 12.89Molecular Species: NEUTRALHBA: 2HBD: 0
#RO5 Violations: 1HBA (Lipinski): 1HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 5.45CX LogP: 5.44CX LogD: 5.44
Aromatic Rings: 4Heavy Atoms: 22QED Weighted: 0.45Np Likeness Score: -0.78

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