| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1798023
Max Phase: Preclinical
Molecular Formula: C16H11Br2NO2S
Molecular Weight: 441.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1sc(-c2ccc3ccccc3c2)nc1C(Br)Br
Standard InChI: InChI=1S/C16H11Br2NO2S/c1-21-16(20)13-12(14(17)18)19-15(22-13)11-7-6-9-4-2-3-5-10(9)8-11/h2-8,14H,1H3
Standard InChI Key: FIAYSDBBLWTRMG-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: 441.14 | Molecular Weight (Monoisotopic): 438.8877 | AlogP: 5.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.40 | Np Likeness Score: -0.84 |
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):