Molecular Details
DICL_CP_0310519
- (2S,4R)-azepane-2,4-dicarboxylic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0310519
PubChem CID
Molecular Formula
C8H13NO4 Molecular Weight
187.195 g/mol
Synonyms/Alias
[CHEMBL2312686; BDBM50426286]
InChI Key
RUDCXNDTVSNUGN-RITPCOANSA-N
InChI
InChI=1S/C8H13NO4/c10-7(11)5-2-1-3-9-6(4-5)8(12)13/h5-6,9H,1-4H2,(H,10,11)(H,12,13)/t5-,6+/m1/s1
IUPAC Name
(2S,4R)-azepane-2,4-dicarboxylic 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
26 26 0 0 0 0 0 0 0 0999 V2000
-0.8720 -2.0233 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6848 -0.7259 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1201 0.401...
Experimental Data
Activity Data
Target Ion Channel
Glutamate receptor ionotropic subunit kainate 3
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 2500 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
Test Species
Sf9 cell
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
13
Rotatable Bonds
2
logP
-0.0861
Complexity
44.4033
TPSA (Ų)
86.63
H-Bond Donors
3
H-Bond Acceptors
3
Ring Count
1