ID: ALA3699000
Chembl Id: CHEMBL3699000
PubChem CID: 50943400
Max Phase: Preclinical
Molecular Formula: C23H27N3O2
Molecular Weight: 377.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1
Standard InChI: InChI=1S/C23H27N3O2/c1-2-16-6-8-17(9-7-16)14-25-12-10-19(11-13-25)26-15-18-4-3-5-20(22(24)27)21(18)23(26)28/h3-9,19H,2,10-15H2,1H3,(H2,24,27)
Standard InChI Key: XZQCTFIYSCYMLY-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: 377.49 | Molecular Weight (Monoisotopic): 377.2103 | AlogP: 2.97 | #Rotatable Bonds: 5 |
| 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: 8.34 | CX LogP: 2.58 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.87 | Np Likeness Score: -0.93 |
| 1. (2014) 3-oxo-2,3-dihydro-1H-isoindole-4-carboxamides as PARP inhibitors, |
Source(1):
