ID: ALA3698992
Chembl Id: CHEMBL3698992
PubChem CID: 50943324
Max Phase: Preclinical
Molecular Formula: C20H25N5O2
Molecular Weight: 367.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)cnn1C
Standard InChI: InChI=1S/C20H25N5O2/c1-13-15(10-22-23(13)2)11-24-8-6-16(7-9-24)25-12-14-4-3-5-17(19(21)26)18(14)20(25)27/h3-5,10,16H,6-9,11-12H2,1-2H3,(H2,21,26)
Standard InChI Key: RMUOIWTVOGZFPR-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: 367.45 | Molecular Weight (Monoisotopic): 367.2008 | AlogP: 1.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.24 | CX Basic pKa: 7.62 | CX LogP: 0.25 | CX LogD: -0.17 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.89 | Np Likeness Score: -1.41 |
| 1. (2014) 3-oxo-2,3-dihydro-1H-isoindole-4-carboxamides as PARP inhibitors, |
Source(1):
