ID: ALA3699003
Chembl Id: CHEMBL3699003
PubChem CID: 50943482
Max Phase: Preclinical
Molecular Formula: C22H24FN3O2
Molecular Weight: 381.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1cccc2c1C(=O)N(CC1CCN(Cc3ccc(F)cc3)CC1)C2
Standard InChI: InChI=1S/C22H24FN3O2/c23-18-6-4-15(5-7-18)12-25-10-8-16(9-11-25)13-26-14-17-2-1-3-19(21(24)27)20(17)22(26)28/h1-7,16H,8-14H2,(H2,24,27)
Standard InChI Key: NUHXDBWKUCTWQB-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: 381.45 | Molecular Weight (Monoisotopic): 381.1853 | AlogP: 2.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.25 | CX Basic pKa: 8.13 | CX LogP: 2.23 | CX LogD: 1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.87 | Np Likeness Score: -1.18 |
| 1. (2014) 3-oxo-2,3-dihydro-1H-isoindole-4-carboxamides as PARP inhibitors, |
Source(1):
