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ID: ALA377727
Max Phase: Preclinical
Molecular Formula: C13H9Cl2F3N2
Molecular Weight: 321.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cc(Cl)c(-n2cc3c(n2)CCC3)c(Cl)c1
Standard InChI: InChI=1S/C13H9Cl2F3N2/c14-9-4-8(13(16,17)18)5-10(15)12(9)20-6-7-2-1-3-11(7)19-20/h4-6H,1-3H2
Standard InChI Key: NDVGZMNSCFPVKF-UHFFFAOYSA-N
Associated Targets(non-human)
GABA-A receptor; anion channel 216 Activities
Musca domestica 713 Activities
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Ctenocephalides felis 292 Activities
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GABA receptor subunit 76 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: 321.13 | Molecular Weight (Monoisotopic): 320.0095 | AlogP: 4.69 | #Rotatable Bonds: 1 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.21 | CX LogP: 5.03 | CX LogD: 5.03 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -1.27 |
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):