ID: ALA3647946
Chembl Id: CHEMBL3647946
PubChem CID: 25263801
Max Phase: Preclinical
Molecular Formula: C22H25FN2O3S
Molecular Weight: 416.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1ccc(/C=C(/C(=O)NCCCCCC(=O)NO)c2ccccc2F)cc1
Standard InChI: InChI=1S/C22H25FN2O3S/c1-29-17-12-10-16(11-13-17)15-19(18-7-4-5-8-20(18)23)22(27)24-14-6-2-3-9-21(26)25-28/h4-5,7-8,10-13,15,28H,2-3,6,9,14H2,1H3,(H,24,27)(H,25,26)/b19-15+
Standard InChI Key: XOAGOYIMFGCCNF-XDJHFCHBSA-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: 416.52 | Molecular Weight (Monoisotopic): 416.1570 | AlogP: 4.27 | #Rotatable Bonds: 10 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.91 | CX Basic pKa: ┄ | CX LogP: 4.07 | CX LogD: 4.06 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.13 | Np Likeness Score: -0.84 |
| 1. (2013) Histone deacetylase inhibitors, |
Source(1):
