| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647935
Max Phase: Preclinical
Molecular Formula: C23H21N3O3S
Molecular Weight: 419.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)NO)cc2)c2cccnc2)cc1
Standard InChI: InChI=1S/C23H21N3O3S/c1-30-20-10-6-16(7-11-20)13-21(19-3-2-12-24-15-19)23(28)25-14-17-4-8-18(9-5-17)22(27)26-29/h2-13,15,29H,14H2,1H3,(H,25,28)(H,26,27)/b21-13+
Standard InChI Key: CZIFWUIZPKVGJZ-FYJGNVAPSA-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: 419.51 | Molecular Weight (Monoisotopic): 419.1304 | AlogP: 3.78 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.32 | 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: 4.41 | CX LogP: 3.20 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.23 | Np Likeness Score: -1.07 |
References
| 1. (2013) Histone deacetylase inhibitors, |
Source
Source(1):