ID: ALA3698974
Chembl Id: CHEMBL3698974
PubChem CID: 50943477
Max Phase: Preclinical
Molecular Formula: C22H25ClN4O2
Molecular Weight: 412.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1cccc2c1C(=O)N(CCCN1CCN(c3cccc(Cl)c3)CC1)C2
Standard InChI: InChI=1S/C22H25ClN4O2/c23-17-5-2-6-18(14-17)26-12-10-25(11-13-26)8-3-9-27-15-16-4-1-7-19(21(24)28)20(16)22(27)29/h1-2,4-7,14H,3,8-13,15H2,(H2,24,28)
Standard InChI Key: MUJZADNBZIHJOX-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: 412.92 | Molecular Weight (Monoisotopic): 412.1666 | AlogP: 2.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.25 | CX Basic pKa: 7.68 | CX LogP: 2.29 | CX LogD: 1.83 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.79 | Np Likeness Score: -1.34 |
| 1. (2014) 3-oxo-2,3-dihydro-1H-isoindole-4-carboxamides as PARP inhibitors, |
Source(1):
