ID: ALA1767060
Chembl Id: CHEMBL1767060
PubChem CID: 52936895
Max Phase: Preclinical
Molecular Formula: C14H16N2O2
Molecular Weight: 244.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)C(=O)Nc1cccc2c(=O)[nH]ccc12
Standard InChI: InChI=1S/C14H16N2O2/c1-14(2,3)13(18)16-11-6-4-5-10-9(11)7-8-15-12(10)17/h4-8H,1-3H3,(H,15,17)(H,16,18)
Standard InChI Key: VVQLNTGURCOVOV-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: 244.29 | Molecular Weight (Monoisotopic): 244.1212 | AlogP: 2.51 | #Rotatable Bonds: 1 |
| 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: 12.57 | CX Basic pKa: ┄ | CX LogP: 2.36 | CX LogD: 2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: -1.14 |
| 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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