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ID: ALA203952
Max Phase: Preclinical
Molecular Formula: C13H8Cl2F4N2
Molecular Weight: 339.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC1CCc2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc21
Standard InChI: InChI=1S/C13H8Cl2F4N2/c14-8-3-7(13(17,18)19)4-9(15)12(8)21-5-6-1-2-10(16)11(6)20-21/h3-5,10H,1-2H2
Standard InChI Key: AOVZEJRHIVGBCA-UHFFFAOYSA-N
Associated Targets(non-human)
GABA receptor subunit 76 Activities
GABA-A receptor; anion channel 216 Activities
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Ctenocephalides felis 292 Activities
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Musca domestica 713 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: 339.12 | Molecular Weight (Monoisotopic): 338.0001 | AlogP: 5.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.59 | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.66 | Np Likeness Score: -0.93 |
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):