Molecular Details
DICL_CP_0350920
- 6-thiophen-3-yl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0350920
PubChem CID
Molecular Formula
C17H10F3N3OS Molecular Weight
361.348 g/mol
Synonyms/Alias
[CHEMBL322313; BDBM50122843; 6-Thiophen-3-yl-3-(3-trifluoromethyl-phenyl)-4H-pyrazolo[1;5-a]pyrimidin-7-one]
InChI Key
DTPGJMFWKWJQOR-UHFFFAOYSA-N
InChI
InChI=1S/C17H10F3N3OS/c18-17(19,20)12-3-1-2-10(6-12)13-8-22-23-15(13)21-7-14(16(23)24)11-4-5-25-9-11...
IUPAC Name
6-thiophen-3-yl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
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
25 28 0 0 0 0 0 0 0 0999 V2000
4.9608 -1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5423 -2.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4107 -1...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-3/beta-2/gamma-2
Uniprot Accession Number
Function
Modulator
Species
Bos taurus (Bovine)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 89 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
4 °C
Test Method
Binding assay ([3H] Ro15-1788)
Test Species
Not specified
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Benzodiazepine binding site
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
25
Rotatable Bonds
2
logP
4.4369
Complexity
89.5637
TPSA (Ų)
50.16
H-Bond Donors
1
H-Bond Acceptors
4
Ring Count
4