ID: ALA3765472
Chembl Id: CHEMBL3765472
PubChem CID: 137238784
Max Phase: Preclinical
Molecular Formula: C20H14FN7O
Molecular Weight: 387.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(C#N)cc1
Standard InChI: InChI=1S/C20H14FN7O/c1-28-19(23-9-24-28)16-17(11-4-2-10(8-22)3-5-11)25-14-7-12(21)6-13-15(14)18(16)26-27-20(13)29/h2-7,9,16-17,25H,1H3,(H,27,29)
Standard InChI Key: VHNFDPXVKYPFRU-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: 387.38 | Molecular Weight (Monoisotopic): 387.1244 | AlogP: 2.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 112.28 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.48 | CX Basic pKa: 1.45 | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.37 |
| 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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