ID: ALA3763705
Chembl Id: CHEMBL3763705
PubChem CID: 137238783
Max Phase: Preclinical
Molecular Formula: C17H15FN8O
Molecular Weight: 366.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1nccc1C1Nc2cc(F)cc3c(=O)[nH]nc(c23)C1c1ncnn1C
Standard InChI: InChI=1S/C17H15FN8O/c1-25-11(3-4-20-25)14-13(16-19-7-21-26(16)2)15-12-9(17(27)24-23-15)5-8(18)6-10(12)22-14/h3-7,13-14,22H,1-2H3,(H,24,27)
Standard InChI Key: KMSFRGANEKOQBU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 366.36 | Molecular Weight (Monoisotopic): 366.1353 | AlogP: 1.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 106.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.48 | CX Basic pKa: 2.15 | CX LogP: 0.32 | CX LogD: 0.31 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -1.33 |
| 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] |
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