Molecular Details
DICL_CP_0310119
- 3-oxo-4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-6-ium-7-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0310119
PubChem CID
Molecular Formula
C7H8N2O4 Molecular Weight
184.151 g/mol
Synonyms/Alias
[CHEMBL154535; BDBM50027828; 3-hydroxy-4;5;6;7-tetrahydroisoxazolo[5;4-c]pyridin-6-ium-7-carboxylate(7-HPCA)]
InChI Key
YRSIGIYXZNQZCI-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O4/c10-6-3-1-2-8-4(7(11)12)5(3)13-9-6/h4,8H,1-2H2,(H,9,10)(H,11,12)
IUPAC Name
3-oxo-4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-6-ium-7-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
21 22 0 0 0 0 0 0 0 0999 V2000
0.1187 1.7192 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2253 1.4925 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 0.096...
Experimental Data
Activity Data
Target Ion Channel
Glutamate receptor ionotropic subunit kainate 3
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 29800 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.1
Holding Potential
Not specified
Temperature
4 °C
Test Method
Binding assay
Test Species
Sf9 cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
13
Rotatable Bonds
1
logP
-3.1216
Complexity
37.5731
TPSA (Ų)
102.74
H-Bond Donors
2
H-Bond Acceptors
4
Ring Count
2