ID: ALA3698998
Chembl Id: CHEMBL3698998
PubChem CID: 67193184
Max Phase: Preclinical
Molecular Formula: C23H27N3O3
Molecular Weight: 393.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1cccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)c1
Standard InChI: InChI=1S/C23H27N3O3/c1-2-29-19-7-3-5-16(13-19)14-25-11-9-18(10-12-25)26-15-17-6-4-8-20(22(24)27)21(17)23(26)28/h3-8,13,18H,2,9-12,14-15H2,1H3,(H2,24,27)
Standard InChI Key: MXSZWVMTWCTPEC-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: 393.49 | Molecular Weight (Monoisotopic): 393.2052 | AlogP: 2.80 | #Rotatable Bonds: 6 |
| 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: 7.99 | CX LogP: 1.82 | CX LogD: 1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.82 | Np Likeness Score: -1.12 |
| 1. (2014) 3-oxo-2,3-dihydro-1H-isoindole-4-carboxamides as PARP inhibitors, |
Source(1):
