Molecular Details
DICL_CP_0362372
- 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-methoxy-4-methyl-5,6-dihydrocyclopenta[c]pyrazole
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0362372
PubChem CID
Molecular Formula
C15H12Cl2F4N2O Molecular Weight
383.172 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
DVYAAFOTYKFVJB-UHFFFAOYSA-N
InChI
InChI=1S/C15H12Cl2F4N2O/c1-14(24-2)8-6-23(22-11(8)5-12(14)18)13-9(16)3-7(4-10(13)17)15(19,20)21/h3-4...
IUPAC Name
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-methoxy-4-methyl-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
24 26 0 0 0 0 0 0 0 0999 V2000
4.7699 2.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7584 1.8284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2119 0...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit beta
Uniprot Accession Number
Function
Antagonist
Species
Mus musculus (Mouse)
IC50
IC50: 12000 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
24
Rotatable Bonds
2
logP
4.9537
Complexity
81.547
TPSA (Ų)
27.05
H-Bond Donors
0
H-Bond Acceptors
3
Ring Count
3