ID: ALA1767064
Chembl Id: CHEMBL1767064
PubChem CID: 52936674
Max Phase: Preclinical
Molecular Formula: C12H11NO3
Molecular Weight: 217.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCc1cccc2c(=O)[nH]ccc12
Standard InChI: InChI=1S/C12H11NO3/c14-11(15)5-4-8-2-1-3-10-9(8)6-7-13-12(10)16/h1-3,6-7H,4-5H2,(H,13,16)(H,14,15)
Standard InChI Key: CWUANCBGBCGQLY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 217.22 | Molecular Weight (Monoisotopic): 217.0739 | AlogP: 1.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.16 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.03 | CX Basic pKa: ┄ | CX LogP: 1.41 | CX LogD: -1.74 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: -0.10 |
| 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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