Molecular Details
DICL_CP_0313694
- 1-sulfanylidene-2,9a-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0313694
PubChem CID
Molecular Formula
C9H6N4OS Molecular Weight
218.241 g/mol
Synonyms/Alias
[TK40; BDBM213888; 1-thioxo-1;2-dihydro-[1;2;4]triazolo[4;3-a]-quinoxalin-4(5H)-one]
InChI Key
FGYZHFWIIPNEHT-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N4OS/c14-8-7-11-12-9(15)13(7)6-4-2-1-3-5(6)10-8/h1-4,6H,(H,12,15)
IUPAC Name
1-sulfanylidene-2,9a-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4-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 23 0 0 0 0 0 0 0 0999 V2000
-2.3330 1.3400 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0161 1.3489 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 0.053...
Experimental Data
Activity Data
Target Ion Channel
Ionotropic glutamate receptor subunit GluN1(F484A/T518L)/N3B
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: 10000 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 7.4
Holding Potential
−40 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
glycine binding site
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
15
Rotatable Bonds
0
logP
1.2026
Complexity
56.4942
TPSA (Ų)
63.04
H-Bond Donors
1
H-Bond Acceptors
4
Ring Count
3