ID: ALA5284859

Max Phase: Preclinical

Molecular Formula: C18H12ClFN4

Molecular Weight: 338.77

Representations

Canonical SMILES:  Cc1ccncc1-c1ccnc2c1cnn2-c1ccc(F)cc1Cl

Standard InChI:  InChI=1S/C18H12ClFN4/c1-11-4-6-21-9-14(11)13-5-7-22-18-15(13)10-23-24(18)17-3-2-12(20)8-16(17)19/h2-10H,1H3

Standard InChI Key:  PATVIGDEBPZBCP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 338.77

Molecular Weight (Monoisotopic): 338.0735

AlogP: 4.58

#Rotatable Bonds: 2

Polar Surface Area: 43.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.46

CX LogP: 3.92

CX LogD: 3.91

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: -1.77

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):

• Scientific Literature