Molecular Details
DICL_CP_0339752
- 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-cyclopenta[c]pyrazol-4-ol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0339752
PubChem CID
Molecular Formula
C13H7Cl2F3N2O Molecular Weight
335.112 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
RXFOAKGLHYPAPJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H7Cl2F3N2O/c14-8-3-6(13(16,17)18)4-9(15)12(8)20-5-7-10(19-20)1-2-11(7)21/h1-5,19,21H
IUPAC Name
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-cyclopenta[c]pyrazol-4-ol
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 O 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
Mus musculus (Mouse)
IC50
IC50: 20000 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
21
Rotatable Bonds
1
logP
4.9414
Complexity
73.4285
TPSA (Ų)
40.95
H-Bond Donors
2
H-Bond Acceptors
2
Ring Count
3