ID: ALA3763243

Max Phase: Preclinical

Molecular Formula: C26H24N4O

Molecular Weight: 408.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]nc2c3c(cccc13)NC(c1ccc(CN3CCC3)cc1)C2c1ccccc1

Standard InChI:  InChI=1S/C26H24N4O/c31-26-20-8-4-9-21-23(20)25(28-29-26)22(18-6-2-1-3-7-18)24(27-21)19-12-10-17(11-13-19)16-30-14-5-15-30/h1-4,6-13,22,24,27H,5,14-16H2,(H,29,31)

Standard InChI Key:  DDDWCXKAHSQDHC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 408.51

Molecular Weight (Monoisotopic): 408.1950

AlogP: 4.43

#Rotatable Bonds: 4

Polar Surface Area: 61.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.06

CX Basic pKa: 8.35

CX LogP: 3.42

CX LogD: 2.54

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -0.86

References

1. Wang B, Chu D, Feng Y, Shen Y, Aoyagi-Scharber M, Post LE..  (2016)  Discovery and Characterization of (8S,9R)-5-Fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one (BMN 673, Talazoparib), a Novel, Highly Potent, and Orally Efficacious Poly(ADP-ribose) Polymerase-1/2 Inhibitor, as an Anticancer Agent.,  59  (1): [PMID:26652717] [10.1021/acs.jmedchem.5b01498]

Source

Source(1):

• Scientific Literature