ID: ALA3699001
Chembl Id: CHEMBL3699001
PubChem CID: 50943401
Max Phase: Preclinical
Molecular Formula: C24H29N3O3
Molecular Weight: 407.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)Oc1ccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1
Standard InChI: InChI=1S/C24H29N3O3/c1-16(2)30-20-8-6-17(7-9-20)14-26-12-10-19(11-13-26)27-15-18-4-3-5-21(23(25)28)22(18)24(27)29/h3-9,16,19H,10-15H2,1-2H3,(H2,25,28)
Standard InChI Key: VTOJWYHGKOAOBI-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: 407.51 | Molecular Weight (Monoisotopic): 407.2209 | AlogP: 3.19 | #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: 8.00 | CX LogP: 2.24 | CX LogD: 1.54 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.80 | Np Likeness Score: -0.98 |
| 1. (2014) 3-oxo-2,3-dihydro-1H-isoindole-4-carboxamides as PARP inhibitors, |
Source(1):
