| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1798022
Max Phase: Preclinical
Molecular Formula: C12H7Br2Cl2NO2S
Molecular Weight: 459.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1sc(-c2ccc(Cl)c(Cl)c2)nc1C(Br)Br
Standard InChI: InChI=1S/C12H7Br2Cl2NO2S/c1-19-12(18)9-8(10(13)14)17-11(20-9)5-2-3-6(15)7(16)4-5/h2-4,10H,1H3
Standard InChI Key: OKLMWZVAVLGSRS-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: 459.97 | Molecular Weight (Monoisotopic): 456.7941 | AlogP: 5.69 | #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: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.44 | Np Likeness Score: -1.32 |
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):