| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA12365
Max Phase: Preclinical
Molecular Formula: C9H7F6NO6S3
Molecular Weight: 435.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
Standard InChI: InChI=1S/C9H7F6NO6S3/c10-8(11,12)24(19,20)5-23(17,18)7-3-1-6(2-4-7)16-25(21,22)9(13,14)15/h1-4,16H,5H2
Standard InChI Key: AXSQSNWFJXUDQX-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: 435.35 | Molecular Weight (Monoisotopic): 434.9340 | AlogP: 1.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 114.45 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.32 | CX Basic pKa: | CX LogP: 2.50 | CX LogD: 1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -0.88 |
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):