| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA12295
Max Phase: Preclinical
Molecular Formula: C10H6ClF7O4S3
Molecular Weight: 454.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(SC(F)(F)C(F)F)c(Cl)c1
Standard InChI: InChI=1S/C10H6ClF7O4S3/c11-6-3-5(1-2-7(6)23-9(14,15)8(12)13)24(19,20)4-25(21,22)10(16,17)18/h1-3,8H,4H2
Standard InChI Key: UEKSZHCYHVCQQY-UHFFFAOYSA-N
Associated Targets(non-human)
Stomoxys calcitrans 84 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: 454.79 | Molecular Weight (Monoisotopic): 453.9005 | AlogP: 3.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -1.03 |
References
| 1. Wickiser DI, Wilson SA, Snyder DE, Dahnke KR, Smith CK, McDermott PJ.. (1998) Synthesis and endectocidal activity of novel 1-(arylsulfonyl)-1-[(trifluoromethyl)sulfonyl]methane derivatives., 41 (7): [PMID:9544209] [10.1021/jm970678y] |
Source
Source(1):