ID: ALA3647945
Chembl Id: CHEMBL3647945
PubChem CID: 25264467
Max Phase: Preclinical
Molecular Formula: C23H28N2O4S
Molecular Weight: 428.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C(=C\c2ccc(SC)cc2)C(=O)NCCCCCC(=O)NO)cc1
Standard InChI: InChI=1S/C23H28N2O4S/c1-29-19-11-9-18(10-12-19)21(16-17-7-13-20(30-2)14-8-17)23(27)24-15-5-3-4-6-22(26)25-28/h7-14,16,28H,3-6,15H2,1-2H3,(H,24,27)(H,25,26)/b21-16+
Standard InChI Key: YGGGXDOBLIHUOI-LTGZKZEYSA-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: 428.55 | Molecular Weight (Monoisotopic): 428.1770 | AlogP: 4.14 | #Rotatable Bonds: 11 |
| Polar Surface Area: 87.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.91 | CX Basic pKa: ┄ | CX LogP: 3.77 | CX LogD: 3.76 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.13 | Np Likeness Score: -0.55 |
| 1. (2013) Histone deacetylase inhibitors, |
Source(1):
