ID: ALA1952391
Chembl Id: CHEMBL1952391
PubChem CID: 57391169
Max Phase: Preclinical
Molecular Formula: C13H17N
Molecular Weight: 187.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC/C=C/C/C=C/C=C/C=C/C#N
Standard InChI: InChI=1S/C13H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h4-5,7-12H,2-3,6H2,1H3/b5-4+,8-7+,10-9+,12-11+
Standard InChI Key: YSWIUZAZWHXNBC-YLEPRARLSA-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: 187.29 | Molecular Weight (Monoisotopic): 187.1361 | AlogP: 3.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 23.79 | Molecular Species: ┄ | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.35 | Np Likeness Score: 1.87 |
| 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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