ID: ALA5275896

Max Phase: Preclinical

Molecular Formula: C19H15FN6

Molecular Weight: 346.37

Representations

Canonical SMILES:  Fc1ccc(-n2ncc3c(-c4cncnc4NC4CC4)ccnc32)cc1

Standard InChI:  InChI=1S/C19H15FN6/c20-12-1-5-14(6-2-12)26-19-17(10-24-26)15(7-8-22-19)16-9-21-11-23-18(16)25-13-3-4-13/h1-2,5-11,13H,3-4H2,(H,21,23,25)

Standard InChI Key:  KEUAVSKOBJXCNE-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: 346.37

Molecular Weight (Monoisotopic): 346.1342

AlogP: 3.59

#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: 5.03

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -1.76

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