N-METHYL-D-ASPARTIC ACID (NMDA)

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Synonyms
Status
Molecule Category UNKNOWN
UNII 1903B9Q6PI
EPA CompTox DTXSID8041082

Structure

InChI Key HOKKHZGPKSLGJE-GSVOUGTGSA-N
Smiles CN[C@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9NO4
Molecular Weight 147.13
AlogP -0.87
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 86.63
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 10.0
Assay Description Organism Bioactivity Reference
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 101.62 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 98.22 %
High-Throughput Screening Assay: To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleavage of the chromogenic peptide. In addition, the NINDS II library of 1040 compounds (MicroSource Discovery) was screened to identify hepsin inhibitors among established drugs and known bioactive molecules. Screens were performed in a 96-well format at a final compound concentration of 2 uM. To minimize false positives, positions 1 and 12 of each row contained DMSO/buffer controls. As a measure of reproducibility, the Z' score for this assay was 0.78 (Zhang et al., 1999 J Biomol Screen 4:67). Homo sapiens 750.0 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 39.26 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 20.46 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 9.071 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.08 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.11 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.08 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.11 %

Cross References

Resources Reference
ChEBI 31882
ChEMBL CHEMBL291278
FDA SRS 1903B9Q6PI
Human Metabolome Database HMDB0002393
Guide to Pharmacology 4268
KEGG C12269
PDB OEM
SureChEMBL SCHEMBL2220
ZINC ZINC000000901012
CONTENTS