Molecular Details
DICL_CP_0311515
- (2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0311515
PubChem CID
Molecular Formula
C7H9N3O4 Molecular Weight
199.166 g/mol
Synonyms/Alias
[(S)-WILLARDIINE; Willardiine; S(-)-Willardiine; 21416-43-3; 3-(Uracil-1-yl)-L-alanine; L-willardiine; (2S)-2-amino-3-(2;4-dioxopyrimidin-1-yl)propanoic acid; CHEMBL122005; CHEBI:15851; (S)-2-Amino-3-...
InChI Key
FACUYWPMDKTVFU-BYPYZUCNSA-N
InChI
InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1
IUPAC Name
(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
CAS Number
140187-23-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
23 23 0 0 0 0 0 0 0 0999 V2000
-2.5542 -1.0928 -0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1850 -1.1766 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 -0.490...
Experimental Data
Activity Data
Target Ion Channel
Glutamate receptor ionotropic subunit kainate 4
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 8850 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.5
Holding Potential
Not specified
Temperature
4 °C
Test Method
Binding assay
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
14
Rotatable Bonds
3
logP
-2.0515
Complexity
46.9339
TPSA (Ų)
118.18
H-Bond Donors
3
H-Bond Acceptors
5
Ring Count
1