N-(4-(5-Fluoro-9-(1-methyl-1H-1,2,4-triazol-5-yl)-3-oxo-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-8-yl)phenyl)acetamide

ID: ALA3764951

Chembl Id: CHEMBL3764951

PubChem CID: 137238782

Max Phase: Preclinical

Molecular Formula: C21H18FN7O2

Molecular Weight: 419.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(C2Nc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ncnn2C)cc1

Standard InChI:  InChI=1S/C21H18FN7O2/c1-10(30)25-13-5-3-11(4-6-13)18-17(20-23-9-24-29(20)2)19-16-14(21(31)28-27-19)7-12(22)8-15(16)26-18/h3-9,17-18,26H,1-2H3,(H,25,30)(H,28,31)

Standard InChI Key:  LDOZYNZAILTQCF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764951

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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: 419.42

Molecular Weight (Monoisotopic): 419.1506

AlogP: 2.45

#Rotatable Bonds: 3

Polar Surface Area: 117.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.48

CX Basic pKa: 1.45

CX LogP: 1.21

CX LogD: 1.20

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.31

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