ID: ALA3647944
Chembl Id: CHEMBL3647944
PubChem CID: 25264333
Max Phase: Preclinical
Molecular Formula: C20H24N2O3S2
Molecular Weight: 404.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1ccc(/C=C(/C(=O)NCCCCCC(=O)NO)c2ccsc2)cc1
Standard InChI: InChI=1S/C20H24N2O3S2/c1-26-17-8-6-15(7-9-17)13-18(16-10-12-27-14-16)20(24)21-11-4-2-3-5-19(23)22-25/h6-10,12-14,25H,2-5,11H2,1H3,(H,21,24)(H,22,23)/b18-13+
Standard InChI Key: WPWCCFZTJJLWKB-QGOAFFKASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 404.56 | Molecular Weight (Monoisotopic): 404.1228 | AlogP: 4.19 | #Rotatable Bonds: 10 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.91 | CX Basic pKa: ┄ | CX LogP: 3.71 | CX LogD: 3.70 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.18 | Np Likeness Score: -1.12 |
| 1. (2013) Histone deacetylase inhibitors, |
Source(1):
