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ID: ALA11767
Max Phase: Preclinical
Molecular Formula: C10H8F6O5S2
Molecular Weight: 386.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)S(=O)(=O)C(F)(F)F
Standard InChI: InChI=1S/C10H8F6O5S2/c1-6(23(19,20)10(14,15)16)22(17,18)8-4-2-7(3-5-8)21-9(11,12)13/h2-6H,1H3
Standard InChI Key: FXJXGPQDWAZHPA-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: 386.29 | Molecular Weight (Monoisotopic): 385.9717 | AlogP: 2.64 | #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: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -0.86 |
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):