ID: ALA1952389
Chembl Id: CHEMBL1952389
PubChem CID: 57398129
Max Phase: Preclinical
Molecular Formula: C14H23ClN2O2S
Molecular Weight: 318.87
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC/C=C/C/C=C/C=C/C=N/NS(=O)(=O)CCCCl
Standard InChI: InChI=1S/C14H23ClN2O2S/c1-2-3-4-5-6-7-8-9-10-13-16-17-20(18,19)14-11-12-15/h4-5,7-10,13,17H,2-3,6,11-12,14H2,1H3/b5-4+,8-7+,10-9+,16-13+
Standard InChI Key: YVRJIVUUZLTXFK-LQBZDSRVSA-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: 318.87 | Molecular Weight (Monoisotopic): 318.1169 | AlogP: 3.38 | #Rotatable Bonds: 11 |
| Polar Surface Area: 58.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.82 | CX Basic pKa: 1.00 | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.21 | Np Likeness Score: 0.45 |
| 1. Kim Y, George D, Prior AM, Prasain K, Hao S, Le DD, Hua DH, Chang KO.. (2012) Novel triacsin C analogs as potential antivirals against rotavirus infections., 50 [PMID:22365411] [10.1016/j.ejmech.2012.02.010] |
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