| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3644954
Max Phase: Preclinical
Molecular Formula: C24H21FN2O3S
Molecular Weight: 436.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)NO)cc2)c2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C24H21FN2O3S/c1-31-21-12-4-16(5-13-21)14-22(18-8-10-20(25)11-9-18)24(29)26-15-17-2-6-19(7-3-17)23(28)27-30/h2-14,30H,15H2,1H3,(H,26,29)(H,27,28)/b22-14+
Standard InChI Key: PHLPWHKCJXUCTB-HYARGMPZSA-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: 436.51 | Molecular Weight (Monoisotopic): 436.1257 | AlogP: 4.52 | #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: 4.56 | CX LogD: 4.55 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.17 | Np Likeness Score: -1.11 |
References
| 1. (2013) Histone deacetylase inhibitors, |
Source
Source(1):