ID: ALA3647942
Chembl Id: CHEMBL3647942
PubChem CID: 59475035
Max Phase: Preclinical
Molecular Formula: C22H26N2O3
Molecular Weight: 366.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCCCCCNC(=O)/C(=C\c1ccccc1)c1ccccc1)NO
Standard InChI: InChI=1S/C22H26N2O3/c25-21(24-27)15-9-1-2-10-16-23-22(26)20(19-13-7-4-8-14-19)17-18-11-5-3-6-12-18/h3-8,11-14,17,27H,1-2,9-10,15-16H2,(H,23,26)(H,24,25)/b20-17-
Standard InChI Key: MUZGPCWQKJHVLR-JZJYNLBNSA-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: 366.46 | Molecular Weight (Monoisotopic): 366.1943 | AlogP: 3.80 | #Rotatable Bonds: 10 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.91 | CX Basic pKa: ┄ | CX LogP: 3.75 | CX LogD: 3.73 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.20 | Np Likeness Score: -0.25 |
| 1. (2013) Histone deacetylase inhibitors, |
Source(1):
