Molecular Details
DICL_CP_0348967
- 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4-difluoro-5,6-dihydrocyclopenta[c]pyrazole
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0348967
PubChem CID
Molecular Formula
C13H7Cl2F5N2 Molecular Weight
357.109 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
ZQKITYYGRSOQBZ-UHFFFAOYSA-N
InChI
InChI=1S/C13H7Cl2F5N2/c14-8-3-6(13(18,19)20)4-9(15)11(8)22-5-7-10(21-22)1-2-12(7,16)17/h3-5H,1-2H2
IUPAC Name
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4-difluoro-5,6-dihydrocyclopenta[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
22 24 0 0 0 0 0 0 0 0999 V2000
6.5913 -0.3343 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0964 -0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9735 -1...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit beta
Uniprot Accession Number
Function
Antagonist
Species
Mus musculus (Mouse)
IC50
IC50: 1000 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
Mouse
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
22
Rotatable Bonds
1
logP
5.2359
Complexity
70.801
TPSA (Ų)
17.82
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
3