ID: ALA1767059
Chembl Id: CHEMBL1767059
PubChem CID: 52936894
Max Phase: Preclinical
Molecular Formula: C16H18N2O2
Molecular Weight: 270.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1cccc2c(=O)[nH]ccc12)C1CCCCC1
Standard InChI: InChI=1S/C16H18N2O2/c19-15(11-5-2-1-3-6-11)18-14-8-4-7-13-12(14)9-10-17-16(13)20/h4,7-11H,1-3,5-6H2,(H,17,20)(H,18,19)
Standard InChI Key: XLVCPCQWCLLUHV-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: 270.33 | Molecular Weight (Monoisotopic): 270.1368 | AlogP: 3.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.96 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.60 | CX Basic pKa: ┄ | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.88 | Np Likeness Score: -1.28 |
| 1. Sunderland PT, Woon EC, Dhami A, Bergin AB, Mahon MF, Wood PJ, Jones LA, Tully SR, Lloyd MD, Thompson AS, Javaid H, Martin NM, Threadgill MD.. (2011) 5-Benzamidoisoquinolin-1-ones and 5-(ω-carboxyalkyl)isoquinolin-1-ones as isoform-selective inhibitors of poly(ADP-ribose) polymerase 2 (PARP-2)., 54 (7): [PMID:21417348] [10.1021/jm1010918] |
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