Molecular Details
DICL_CP_0326172
- 3-pyridin-2-yl-6-thiophen-3-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0326172
PubChem CID
Molecular Formula
C15H10N4OS Molecular Weight
294.339 g/mol
Synonyms/Alias
[CHEMBL104568; CHEMBL4081736; BDBM50122842; BDBM50232200; 3-Pyridin-2-yl-6-thiophen-3-yl-4H-pyrazolo[1;5-a]pyrimidin-7-one]
InChI Key
NFCVIUBRVCQQHL-UHFFFAOYSA-N
InChI
InChI=1S/C15H10N4OS/c20-15-11(10-4-6-21-9-10)7-17-14-12(8-18-19(14)15)13-3-1-2-5-16-13/h1-9,18H
IUPAC Name
3-pyridin-2-yl-6-thiophen-3-yl-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
21 24 0 0 0 0 0 0 0 0999 V2000
4.5891 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9099 1.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9544 0...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-2
Uniprot Accession Number
Function
Modulator
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 740 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
21
Rotatable Bonds
2
logP
2.8131
Complexity
82.3567
TPSA (Ų)
63.05
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
4