Molecular Details
DICL_CP_0315972
- (2S)-2-amino-3-(3-oxo-7,8-dihydro-6H-cyclohepta[d][1,2]oxazol-4-yl)propanoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0315972
PubChem CID
Molecular Formula
C11H14N2O4 Molecular Weight
238.243 g/mol
Synonyms/Alias
[(S)-4-AHCP; CHEMBL28472; 3-(3-HYDROXY-7;8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL)-L-ALANINE; 2-AMINO-3-(3-HYDROXY-7;8-DIHYDRO-6H-CYCLOHEPTA[D]-4-ISOXAZOLYL)PROPIONIC ACID; 1wvj; GTPL4069; BDBM50126764...
InChI Key
HJEPOXZLPHUVFE-ZETCQYMHSA-N
InChI
InChI=1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15...
IUPAC Name
(2S)-2-amino-3-(3-oxo-7,8-dihydro-6H-cyclohepta[d][1,2]oxazol-4-yl)propanoic 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
31 32 0 0 0 0 0 0 0 0999 V2000
-1.4523 1.6397 1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2468 0.3985 2.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0149 -0.332...
Experimental Data
Activity Data
Target Ion Channel
Glutamate receptor 4
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 202 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
37 °C
Test Method
Binding assay ([3H] SYM-2081)
Test Species
Not specified
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
17
Rotatable Bonds
3
logP
0.4896
Complexity
60.4719
TPSA (Ų)
109.32
H-Bond Donors
3
H-Bond Acceptors
4
Ring Count
2