| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA12517
Max Phase: Preclinical
Molecular Formula: C9H6F6O5S2
Molecular Weight: 372.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(OC(F)(F)F)cc1
Standard InChI: InChI=1S/C9H6F6O5S2/c10-8(11,12)20-6-1-3-7(4-2-6)21(16,17)5-22(18,19)9(13,14)15/h1-4H,5H2
Standard InChI Key: FBJWDPKVFZOXHF-UHFFFAOYSA-N
Associated Targets(non-human)
Stomoxys calcitrans 84 Activities
Haemonchus contortus 724 Activities
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Phormia regina 4 Activities
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Rattus norvegicus 775804 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 372.26 | Molecular Weight (Monoisotopic): 371.9561 | AlogP: 2.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.51 | 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: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -0.94 |
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):