Molecular Details
DICL_CP_0317658
- 4-(aziridin-1-yl)-3,5-dinitrobenzamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0317658
PubChem CID
Molecular Formula
C9H8N4O5 Molecular Weight
252.186 g/mol
Synonyms/Alias
[CHEMBL324161; SCHEMBL6571246; NYNKICKUYWHEGX-UHFFFAOYSA-N; 4-(Aziridin-1-yl)-3;5-dinitrobenzamide]
InChI Key
NYNKICKUYWHEGX-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N4O5/c10-9(14)5-3-6(12(15)16)8(11-1-2-11)7(4-5)13(17)18/h3-4H,1-2H2,(H2,10,14)
IUPAC Name
4-(aziridin-1-yl)-3,5-dinitrobenzamide
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
18 19 0 0 0 0 0 0 0 0999 V2000
-3.6547 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6547 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3557 -0...
Experimental Data
Activity Data
Target Ion Channel
Glutamate receptor ionotropic subunit NMDA 2B
Uniprot Accession Number
Function
Negative Allosteric Modulator
Species
Mus musculus (Mouse)
IC50
IC50: 1280 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
4 °C
Test Method
Binding assay
Test Species
Not specified
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
ifenprodil binding site
Disease Information
Related Disease
P4
References
Computed Properties
Heavy Atom Count
18
Rotatable Bonds
4
logP
0.4219
Complexity
60.4817
TPSA (Ų)
132.38
H-Bond Donors
1
H-Bond Acceptors
6
Ring Count
2