ID: ALA3698993
Chembl Id: CHEMBL3698993
PubChem CID: 50943325
Max Phase: Preclinical
Molecular Formula: C22H25N3O3
Molecular Weight: 379.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)c1
Standard InChI: InChI=1S/C22H25N3O3/c1-28-18-6-2-4-15(12-18)13-24-10-8-17(9-11-24)25-14-16-5-3-7-19(21(23)26)20(16)22(25)27/h2-7,12,17H,8-11,13-14H2,1H3,(H2,23,26)
Standard InChI Key: HOUBLQHUJDBMLG-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: 379.46 | Molecular Weight (Monoisotopic): 379.1896 | AlogP: 2.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.24 | CX Basic pKa: 8.00 | CX LogP: 1.47 | CX LogD: 0.77 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.87 | Np Likeness Score: -0.96 |
| 1. (2014) 3-oxo-2,3-dihydro-1H-isoindole-4-carboxamides as PARP inhibitors, |
Source(1):
