| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647937
Max Phase: Preclinical
Molecular Formula: C25H24N2O3S
Molecular Weight: 432.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)NO)cc2)c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C25H24N2O3S/c1-17-3-9-20(10-4-17)23(15-18-7-13-22(31-2)14-8-18)25(29)26-16-19-5-11-21(12-6-19)24(28)27-30/h3-15,30H,16H2,1-2H3,(H,26,29)(H,27,28)/b23-15+
Standard InChI Key: YBBUTNCCBNQBFY-HZHRSRAPSA-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: 432.55 | Molecular Weight (Monoisotopic): 432.1508 | AlogP: 4.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.05 | CX Basic pKa: | CX LogP: 4.93 | CX LogD: 4.92 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.17 | Np Likeness Score: -0.95 |
References
| 1. (2013) Histone deacetylase inhibitors, |
Source
Source(1):