| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1798025
Max Phase: Preclinical
Molecular Formula: C16H19NOS2
Molecular Weight: 305.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc(-c2nc(C)c(C(=O)SC)s2)cc1
Standard InChI: InChI=1S/C16H19NOS2/c1-4-5-6-12-7-9-13(10-8-12)15-17-11(2)14(20-15)16(18)19-3/h7-10H,4-6H2,1-3H3
Standard InChI Key: CJIHTKMJDYCASD-UHFFFAOYSA-N
Associated Targets(non-human)
Yellow fever virus 1530 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 305.47 | Molecular Weight (Monoisotopic): 305.0908 | AlogP: 4.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 29.96 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.81 | CX LogP: 5.53 | CX LogD: 5.53 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -1.26 |
References
| 1. Mayhoub AS, Khaliq M, Botting C, Li Z, Kuhn RJ, Cushman M.. (2011) An investigation of phenylthiazole antiflaviviral agents., 19 (12): [PMID:21612931] [10.1016/j.bmc.2011.04.041] |
Source
Source(1):