ID: ALA1767067
Chembl Id: CHEMBL1767067
Cas Number: 489457-66-1
PubChem CID: 9993998
Max Phase: Preclinical
Molecular Formula: C15H10ClN3O
Molecular Weight: 283.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1cccc2nc(-c3ccc(Cl)cc3)cnc12
Standard InChI: InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-14-11(15(17)20)2-1-3-12(14)19-13/h1-8H,(H2,17,20)
Standard InChI Key: UDJDYJOTQNZIBF-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: 283.72 | Molecular Weight (Monoisotopic): 283.0512 | AlogP: 3.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.87 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.22 | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -1.06 |
| 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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