ID: ALA1767065
Chembl Id: CHEMBL1767065
PubChem CID: 52936676
Max Phase: Preclinical
Molecular Formula: C11H10N2O3
Molecular Weight: 218.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CNc1cccc2c(=O)[nH]ccc12
Standard InChI: InChI=1S/C11H10N2O3/c14-10(15)6-13-9-3-1-2-8-7(9)4-5-12-11(8)16/h1-5,13H,6H2,(H,12,16)(H,14,15)
Standard InChI Key: SHGMQGZIMSVKLN-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: 218.21 | Molecular Weight (Monoisotopic): 218.0691 | AlogP: 1.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.19 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.28 | CX Basic pKa: 4.37 | CX LogP: -0.34 | CX LogD: -2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.72 | 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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