Molecular Details
DICL_CP_0341460
- 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-fluoro-5,6-dihydro-4H-cyclopenta[c]pyrazole
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0341460
PubChem CID
Molecular Formula
C13H8Cl2F4N2 Molecular Weight
339.119 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
AOVZEJRHIVGBCA-UHFFFAOYSA-N
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
IUPAC Name
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-fluoro-5,6-dihydro-4H-cyclopenta[c]pyrazole
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
21 23 0 0 0 0 0 0 0 0999 V2000
5.4694 -2.2028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 -0.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7347 0...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit beta
Uniprot Accession Number
Function
Antagonist
Species
Musca domestica (House fly)
IC50
IC50: 290 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.5
Holding Potential
Not specified
Temperature
24 ℃
Test Method
Binding assay ([3H] EBOB)
Test Species
housefly
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
21
Rotatable Bonds
1
logP
5.1547
Complexity
70.756
TPSA (Ų)
17.82
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
3