ID: ALA1952390
Chembl Id: CHEMBL1952390
PubChem CID: 57401656
Max Phase: Preclinical
Molecular Formula: C14H24N2O2S
Molecular Weight: 284.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC/C=C/C/C=C/C=C/C=N/NS(=O)(=O)C(C)C
Standard InChI: InChI=1S/C14H24N2O2S/c1-4-5-6-7-8-9-10-11-12-13-15-16-19(17,18)14(2)3/h6-7,9-14,16H,4-5,8H2,1-3H3/b7-6+,10-9+,12-11+,15-13+
Standard InChI Key: KVXTZZALAMTDAX-NAFCREQCSA-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: 284.43 | Molecular Weight (Monoisotopic): 284.1558 | AlogP: 3.16 | #Rotatable Bonds: 9 |
| 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: 10.00 | CX Basic pKa: 1.39 | CX LogP: 3.15 | CX LogD: 3.14 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.31 | Np Likeness Score: 0.49 |
| 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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