ID: ALA1098296
Chembl Id: CHEMBL1098296
PubChem CID: 44549377
Max Phase: Preclinical
Molecular Formula: C17H16N4O
Molecular Weight: 292.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1cccc2cn(-c3ccc4c(c3)CCNC4)nc12
Standard InChI: InChI=1S/C17H16N4O/c18-17(22)15-3-1-2-13-10-21(20-16(13)15)14-5-4-12-9-19-7-6-11(12)8-14/h1-5,8,10,19H,6-7,9H2,(H2,18,22)
Standard InChI Key: SBQFITDESAVZTK-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 292.34 | Molecular Weight (Monoisotopic): 292.1324 | AlogP: 1.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.94 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.03 | CX LogP: 1.88 | CX LogD: 0.26 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -0.98 |
| 1. Jones P, Altamura S, Boueres J, Ferrigno F, Fonsi M, Giomini C, Lamartina S, Monteagudo E, Ontoria JM, Orsale MV, Palumbi MC, Pesci S, Roscilli G, Scarpelli R, Schultz-Fademrecht C, Toniatti C, Rowley M.. (2009) Discovery of 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide (MK-4827): a novel oral poly(ADP-ribose)polymerase (PARP) inhibitor efficacious in BRCA-1 and -2 mutant tumors., 52 (22): [PMID:19873981] [10.1021/jm901188v] |
| 2. Jones P, Wilcoxen K, Rowley M, Toniatti C.. (2015) Niraparib: A Poly(ADP-ribose) Polymerase (PARP) Inhibitor for the Treatment of Tumors with Defective Homologous Recombination., 58 (8): [PMID:25761096] [10.1021/jm5018237] |
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