Synonyms
Status
Molecule Category UNKNOWN
UNII 4IHY34Y2NV
EPA CompTox DTXSID0048971

Structure

InChI Key ANMATWQYLIFGOK-UHFFFAOYSA-N
Smiles CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1
InChI
InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14N2O6S
Molecular Weight 374.37
AlogP 2.53
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 114.71
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 26.0

Bioactivity

Mechanism of Action Action Reference
Cyclooxygenase-2 inhibitor INHIBITOR PubMed PubMed PubMed PubMed PubMed
Protein: Macrophage migration inhibitory factor

Description: Macrophage migration inhibitory factor

Organism : Homo sapiens

P14174 ENSG00000240972
Protein: Cyclooxygenase-2

Description: Prostaglandin G/H synthase 2

Organism : Homo sapiens

P35354 ENSG00000073756
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
- 6810 - - -
Assay Description Organism Bioactivity Reference
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 14.87 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -8.67 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -166.31 %
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 -0.07 % 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 -0.07 % 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 31689
ChEMBL CHEMBL2107455
DrugBank DB12233
DrugCentral 4894
FDA SRS 4IHY34Y2NV
Guide to Pharmacology 9736
PubChem 124246
SureChEMBL SCHEMBL26326
ZINC ZINC000100018451