ID: ALA1767066
Chembl Id: CHEMBL1767066
PubChem CID: 52936778
Max Phase: Preclinical
Molecular Formula: C12H12N2O3
Molecular Weight: 232.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cccc2c(=O)n(CCC(=O)O)ccc12
Standard InChI: InChI=1S/C12H12N2O3/c13-10-3-1-2-9-8(10)4-6-14(12(9)17)7-5-11(15)16/h1-4,6H,5,7,13H2,(H,15,16)
Standard InChI Key: JHWNRHGRBQEXKO-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: 232.24 | Molecular Weight (Monoisotopic): 232.0848 | AlogP: 1.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.32 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.24 | CX Basic pKa: 2.79 | CX LogP: 0.12 | CX LogD: -2.64 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.77 | Np Likeness Score: -0.76 |
| 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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