Structure

InChI Key VABCILAOYCMVPS-UHFFFAOYSA-N
Smiles CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChI
InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H15NO6
Molecular Weight 353.33
AlogP 3.52
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 110.65
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 26.0

Bioactivity

Mechanism of Action Action Reference
Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor INHIBITOR PubMed PubMed PubMed PubMed
Protein: Vitamin k epoxide reductase complex subunit 1 isoform 1

Description: Vitamin K epoxide reductase complex subunit 1

Organism : Homo sapiens

Q9BQB6 ENSG00000167397
Assay Description Organism Bioactivity Reference
Inhibition of rat microsomal VKER Rattus norvegicus 770.0 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 -1.77 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 4.759 %
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 -0.09 % 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 -0.09 %

Related Entries

Cross References

Resources Reference
ChEBI 53766
ChEMBL CHEMBL397420
DrugBank DB01418
DrugCentral 48
FDA SRS I6WP63U32H
Human Metabolome Database HMDB0015487
Guide to Pharmacology 9015
PubChem 54676537
SureChEMBL SCHEMBL33543