| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA269680
Max Phase: Preclinical
Molecular Formula: C9H6F3NO4S2
Molecular Weight: 313.28
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 4-Trifluoromethanesulfonylmethanesulfonyl-Benzonitrile
Synonyms from Alternative Forms(1):
Canonical SMILES: N#Cc1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1
Standard InChI: InChI=1S/C9H6F3NO4S2/c10-9(11,12)19(16,17)6-18(14,15)8-3-1-7(5-13)2-4-8/h1-4H,6H2
Standard InChI Key: UWWBHBIERCRYAX-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: 313.28 | Molecular Weight (Monoisotopic): 312.9690 | AlogP: 1.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.07 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.87 | CX LogD: 1.87 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -1.33 |
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):