(8R,9S)-8-(4-Fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one

ID: ALA3764624

Chembl Id: CHEMBL3764624

PubChem CID: 135924335

Max Phase: Preclinical

Molecular Formula: C19H15FN6O

Molecular Weight: 362.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cccc(c23)N[C@H]1c1ccc(F)cc1

Standard InChI:  InChI=1S/C19H15FN6O/c1-26-18(21-9-22-26)15-16(10-5-7-11(20)8-6-10)23-13-4-2-3-12-14(13)17(15)24-25-19(12)27/h2-9,15-16,23H,1H3,(H,25,27)/t15-,16-/m0/s1

Standard InChI Key:  VGCYLQAHCSEGLE-HOTGVXAUSA-N

Alternative Forms

1. Parent:

   

   ALA3764624

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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

Calculated Properties

Molecular Weight: 362.37

Molecular Weight (Monoisotopic): 362.1291

AlogP: 2.49

#Rotatable Bonds: 2

Polar Surface Area: 88.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.04

CX Basic pKa: 1.45

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -1.16

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