| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3644951
Max Phase: Preclinical
Molecular Formula: C31H26ClN3O4
Molecular Weight: 540.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2cccc(Cl)c2)cc1
Standard InChI: InChI=1S/C31H26ClN3O4/c1-39-31(38)23-15-9-20(10-16-23)17-26(24-5-4-6-25(32)18-24)30(37)34-19-21-11-13-22(14-12-21)29(36)35-28-8-3-2-7-27(28)33/h2-18H,19,33H2,1H3,(H,34,37)(H,35,36)/b26-17+
Standard InChI Key: VSNSPFPIZNAZQJ-YZSQISJMSA-N
Associated Targets(non-human)
Histone deacetylase 1 93 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 540.02 | Molecular Weight (Monoisotopic): 539.1612 | AlogP: 5.82 | #Rotatable Bonds: 8 |
| Polar Surface Area: 110.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.27 | CX LogP: 5.82 | CX LogD: 5.82 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.11 | Np Likeness Score: -0.90 |
References
| 1. (2013) Histone deacetylase inhibitors, |
Source
Source(1):