ID: ALA3698999
Chembl Id: CHEMBL3698999
PubChem CID: 50943399
Max Phase: Preclinical
Molecular Formula: C21H22ClN3O2
Molecular Weight: 383.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccc(Cl)c3)CC1)C2
Standard InChI: InChI=1S/C21H22ClN3O2/c22-16-5-1-3-14(11-16)12-24-9-7-17(8-10-24)25-13-15-4-2-6-18(20(23)26)19(15)21(25)27/h1-6,11,17H,7-10,12-13H2,(H2,23,26)
Standard InChI Key: WVPKSLQDOPLTLR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 383.88 | Molecular Weight (Monoisotopic): 383.1401 | AlogP: 3.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.24 | CX Basic pKa: 7.54 | CX LogP: 2.23 | CX LogD: 1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.88 | Np Likeness Score: -1.24 |
| 1. (2014) 3-oxo-2,3-dihydro-1H-isoindole-4-carboxamides as PARP inhibitors, |
Source(1):
