| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647936
Max Phase: Preclinical
Molecular Formula: C25H24N2O4S
Molecular Weight: 448.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C(=C\c2ccc(SC)cc2)C(=O)NCc2ccc(C(=O)NO)cc2)cc1
Standard InChI: InChI=1S/C25H24N2O4S/c1-31-21-11-9-19(10-12-21)23(15-17-5-13-22(32-2)14-6-17)25(29)26-16-18-3-7-20(8-4-18)24(28)27-30/h3-15,30H,16H2,1-2H3,(H,26,29)(H,27,28)/b23-15+
Standard InChI Key: GONUDRZNKYWMTF-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: 448.54 | Molecular Weight (Monoisotopic): 448.1457 | AlogP: 4.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.05 | CX Basic pKa: | CX LogP: 4.26 | CX LogD: 4.25 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.16 | Np Likeness Score: -0.84 |
References
| 1. (2013) Histone deacetylase inhibitors, |
Source
Source(1):