| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA12005
Max Phase: Preclinical
Molecular Formula: C17H11F9O6S3
Molecular Weight: 578.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1ccc(OC(F)(F)F)cc1)C(CSc1ccc(OC(F)(F)F)cc1)S(=O)(=O)C(F)(F)F
Standard InChI: InChI=1S/C17H11F9O6S3/c18-15(19,20)31-10-1-5-12(6-2-10)33-9-14(35(29,30)17(24,25)26)34(27,28)13-7-3-11(4-8-13)32-16(21,22)23/h1-8,14H,9H2
Standard InChI Key: FHGZFMOKIFYCDL-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: 578.45 | Molecular Weight (Monoisotopic): 577.9574 | AlogP: 5.31 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.74 | Molecular Species: | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.26 | CX LogD: 7.26 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: -0.81 |
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):