Molecular Details
DICL_CP_0350783
- thiophen-2-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0350783
PubChem CID
Molecular Formula
C15H9ClN4O3S Molecular Weight
360.782 g/mol
Synonyms/Alias
[CHEMBL421983; BDBM50122013; 8-Chloro-5-oxy-benzo[e]pyrazolo[5;1-c][1;2;4]triazine-3-carboxylic acid thiophen-2-ylmethyl ester]
InChI Key
YUOOYQDBXTWPKL-UHFFFAOYSA-N
InChI
InChI=1S/C15H9ClN4O3S/c16-9-3-4-12-13(6-9)19-14(18-20(12)22)11(7-17-19)15(21)23-8-10-2-1-5-24-10/h1-...
IUPAC Name
thiophen-2-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
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 27 0 0 0 0 0 0 0 0999 V2000
-8.1350 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4500 -1.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9692 -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: 12 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
24
Rotatable Bonds
3
logP
2.5878
Complexity
87.9015
TPSA (Ų)
83.43
H-Bond Donors
0
H-Bond Acceptors
7
Ring Count
4