Molecular Details
DICL_CP_0328456
- 8-chloro-5-oxido-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0328456
PubChem CID
Molecular Formula
C13H7ClN4OS Molecular Weight
302.746 g/mol
Synonyms/Alias
[CHEMBL303152; BDBM50078032; PDSP1_000081; PDSP2_000081; 8-Chloro-3-thiophen-3-yl-benzo[e]pyrazolo[5;1-c][1;2;4]triazine 5-oxide]
InChI Key
IQTXCNFLPRCWSR-UHFFFAOYSA-N
InChI
InChI=1S/C13H7ClN4OS/c14-9-1-2-11-12(5-9)17-13(16-18(11)19)10(6-15-17)8-3-4-20-7-8/h1-7H
IUPAC Name
8-chloro-5-oxido-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium
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
20 23 0 0 0 0 0 0 0 0999 V2000
4.6498 -0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4780 -1.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0811 -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: 33 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
20
Rotatable Bonds
1
logP
2.8978
Complexity
77.776
TPSA (Ų)
57.13
H-Bond Donors
0
H-Bond Acceptors
5
Ring Count
4