| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1798024
Max Phase: Preclinical
Molecular Formula: C15H17NO2S
Molecular Weight: 275.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
Standard InChI: InChI=1S/C15H17NO2S/c1-3-4-5-11-6-8-12(9-7-11)14-16-10(2)13(19-14)15(17)18/h6-9H,3-5H2,1-2H3,(H,17,18)
Standard InChI Key: MUXONYPZNHDSQN-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: 275.37 | Molecular Weight (Monoisotopic): 275.0980 | AlogP: 4.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.08 | CX Basic pKa: 0.41 | CX LogP: 4.43 | CX LogD: 0.96 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: -1.27 |
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):