5-Fluoro-9-(1-methyl-1H-1,2,4-triazol-5-yl)-8-(pyrimidin-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one

ID: ALA3765661

Chembl Id: CHEMBL3765661

PubChem CID: 137189936

Max Phase: Preclinical

Molecular Formula: C17H13FN8O

Molecular Weight: 364.34

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1cncnc1

Standard InChI:  InChI=1S/C17H13FN8O/c1-26-16(21-7-22-26)13-14(8-4-19-6-20-5-8)23-11-3-9(18)2-10-12(11)15(13)24-25-17(10)27/h2-7,13-14,23H,1H3,(H,25,27)

Standard InChI Key:  SKBPZMHNLRVKRR-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3765661

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Associated Targets(Human)

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 364.34Molecular Weight (Monoisotopic): 364.1196AlogP: 1.28#Rotatable Bonds: 2
Polar Surface Area: 114.27Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 9.48CX Basic pKa: 1.66CX LogP: 0.05CX LogD: 0.04
Aromatic Rings: 4Heavy Atoms: 27QED Weighted: 0.55Np Likeness Score: -1.23

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