ID: ALA3699002
Chembl Id: CHEMBL3699002
PubChem CID: 50943402
Max Phase: Preclinical
Molecular Formula: C20H23N3O2S
Molecular Weight: 369.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)s1
Standard InChI: InChI=1S/C20H23N3O2S/c1-13-5-6-16(26-13)12-22-9-7-15(8-10-22)23-11-14-3-2-4-17(19(21)24)18(14)20(23)25/h2-6,15H,7-12H2,1H3,(H2,21,24)
Standard InChI Key: OKRJSUCETUOTEB-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: 369.49 | Molecular Weight (Monoisotopic): 369.1511 | AlogP: 2.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.24 | CX Basic pKa: 8.29 | CX LogP: 2.18 | CX LogD: 1.24 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.90 | Np Likeness Score: -1.42 |
| 1. (2014) 3-oxo-2,3-dihydro-1H-isoindole-4-carboxamides as PARP inhibitors, |
Source(1):
