Trade Names
Synonyms
Status
Molecule Category UNKNOWN
ATC B01AA02
UNII 5M7Y6274ZE
EPA CompTox DTXSID5023453

Structure

InChI Key NFBAXHOPROOJAW-UHFFFAOYSA-N
Smiles O=C1c2ccccc2C(=O)C1c1ccccc1
InChI
InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10O2
Molecular Weight 222.24
AlogP 2.85
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 34.14
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 17.0

Bioactivity

Mechanism of Action Action Reference
Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor INHIBITOR 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 sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 89.42 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 128.89 %
Inhibition of recombinant human IDO1 expressed in bacterial expression system at 400 uM using L-Tryptophan as substrate after 25 mins by fluorescence assay relative to control Homo sapiens 20.0 %
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 22.97 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 15.04 %
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 -0.02 % 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 -0.02 %

Related Entries

Cross References

Resources Reference
ChEBI 8066
ChEMBL CHEMBL711
DrugBank DB00498
DrugCentral 2130
FDA SRS 5M7Y6274ZE
Human Metabolome Database HMDB0014641
Guide to Pharmacology 6838
KEGG C07584
PDB UAS
PharmGKB PA164784031
PubChem 4760
SureChEMBL SCHEMBL33831
ZINC ZINC000100004862