ID: ALA3699004
Chembl Id: CHEMBL3699004
PubChem CID: 56650289
Max Phase: Preclinical
Molecular Formula: C20H24FN3O3
Molecular Weight: 373.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(=O)CC3)CC1)C2
Standard InChI: InChI=1S/C20H24FN3O3/c21-13-9-12-11-24(20(27)18(12)17(10-13)19(22)26)15-5-7-23(8-6-15)14-1-3-16(25)4-2-14/h9-10,14-15H,1-8,11H2,(H2,22,26)
Standard InChI Key: GYMQVVOWHCVGFF-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: 373.43 | Molecular Weight (Monoisotopic): 373.1802 | AlogP: 1.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.71 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.66 | CX Basic pKa: 8.57 | CX LogP: 0.66 | CX LogD: -0.54 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.88 | Np Likeness Score: -0.57 |
| 1. (2014) 3-oxo-2,3-dihydro-1H-isoindole-4-carboxamides as PARP inhibitors, |
Source(1):
