Molecular Details
DICL_CP_0310496
- 2-amino-4-(4-oxo-1,2,5-oxadiazol-3-yl)butanoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0310496
PubChem CID
Molecular Formula
C6H9N3O4 Molecular Weight
187.155 g/mol
Synonyms/Alias
[CHEMBL1098101; BDBM50318265; (+)-2-Amino-4-(4-hydroxy-1;2;5-oxadiazol-3-yl)butanoicAcid; 2-AMINO-4-(4-HYDROXY-1;2;5-OXADIAZOL-3-YL)BUTANOIC ACID (STRUCTURAL MIX)]
InChI Key
NIIZJWKMASWSHZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N3O4/c7-3(6(11)12)1-2-4-5(10)9-13-8-4/h3H,1-2,7H2,(H,9,10)(H,11,12)
IUPAC Name
2-amino-4-(4-oxo-1,2,5-oxadiazol-3-yl)butanoic acid
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
13 13 0 0 0 0 0 0 0 0999 V2000
0.3612 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7763 -0.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1919 -0...
Experimental Data
Activity Data
Target Ion Channel
Glutamate receptor ionotropic subunit kainate 3
Uniprot Accession Number
Function
Inhibitor
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 41000 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
Not specified
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
4
logP
-1.2926
Complexity
41.0559
TPSA (Ų)
122.21
H-Bond Donors
3
H-Bond Acceptors
5
Ring Count
1