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ID: ALA205262
Max Phase: Preclinical
Molecular Formula: C13H7Cl2F3N2O
Molecular Weight: 335.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc21
Standard InChI: InChI=1S/C13H7Cl2F3N2O/c14-8-3-6(13(16,17)18)4-9(15)12(8)20-5-7-10(19-20)1-2-11(7)21/h3-5H,1-2H2
Standard InChI Key: FYCKIQFGPNGXJP-UHFFFAOYSA-N
Associated Targets(non-human)
GABA receptor subunit 76 Activities
GABA-A receptor; anion channel 216 Activities
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Musca domestica 713 Activities
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Ctenocephalides felis 292 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: 335.11 | Molecular Weight (Monoisotopic): 333.9888 | AlogP: 4.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.37 | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -0.96 |
References
| 1. Meegalla SK, Doller D, Liu R, Sha D, Lee Y, Soll RM, Wisnewski N, Silver GM, Dhanoa D.. (2006) Synthesis and insecticidal activity of fluorinated 2-(2,6-dichloro-4-trifluoromethylphenyl)-2,4,5,6-tetrahydrocyclopentapyrazoles., 16 (6): [PMID:16386419] [10.1016/j.bmcl.2005.12.012] |
Source
Source(1):