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ID: ALA380518
Max Phase: Preclinical
Molecular Formula: C14H9Cl2F5N2O
Molecular Weight: 387.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1CC(F)(F)c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc21
Standard InChI: InChI=1S/C14H9Cl2F5N2O/c1-24-10-4-13(17,18)12-7(10)5-23(22-12)11-8(15)2-6(3-9(11)16)14(19,20)21/h2-3,5,10H,4H2,1H3
Standard InChI Key: WXHCRPQSHDKEGV-UHFFFAOYSA-N
Associated Targets(non-human)
GABA-A receptor; anion channel 216 Activities
GABA receptor subunit 76 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: 387.13 | Molecular Weight (Monoisotopic): 386.0012 | AlogP: 5.38 | #Rotatable Bonds: 2 |
| Polar Surface Area: 27.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -0.50 |
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):