WARFARIN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC B01AA03
UNII 5Q7ZVV76EI
EPA CompTox DTXSID5023742

Structure

InChI Key PJVWKTKQMONHTI-UHFFFAOYSA-N
Smiles CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChI
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H16O4
Molecular Weight 308.33
AlogP 3.61
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 67.51
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Compound was evaluated for percent inhibition of carrageenan induced rat paw edema at 0.005 mmol/kg Rattus norvegicus 41.0 %
Compound was evaluated for in vitro inhibition of chymotrypsinogen acting as esterase at 0.1 mM concentration None 18.4 %
Compound was evaluated for in vitro inhibition of chymotrypsinogen acting as esterase at 1 mM concentration None 98.2 %
Compound was evaluated for in vitro inhibition of chymotrypsinogen induced proteolysis at 0.1 mM concentration None 62.4 %
Compound was evaluated for in vitro inhibition of chymotrypsinogen induced proteolysis at 1 mM concentration None 86.7 %
Compound was evaluated for in vitro inhibition of trypsin acting as esterase at 0.1 mM concentration None 21.2 %
Compound was evaluated for in vitro inhibition of trypsin acting as esterase at 1 mM concentration None 97.5 %
Compound was evaluated for in vitro inhibition of trypsin induced proteolysis at 0.1 mM concentration None 92.5 %
Compound was evaluated for in vitro inhibition of trypsin induced proteolysis at 1 mM concentration None 94.8 %
Percent inhibition of carrageenan 2% (0.1 mL intradermal) induced paw edema at the i.p. dose of 0.01 m mol/kg in fisher 344 rats; n=5 Rattus norvegicus 41.0 %
Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells at 100 uM by confocal microscopy Homo sapiens 4.0 %
Inhibition of pepsin from porcine gastric mucosa using Arg-Glu-(EDANS)- Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DALBCYL)-Arg fluorogenic substrate preincubated for 1 hr measured after 1 hr at 1 min interval by fluorescence assay Sus scrofa 8.32 nM
Inhibition of human liver OATP1B1 expressed in HEK293 Flp-In cells assessed as reduction in E17-betaG uptake at 20 uM by scintillation counting Homo sapiens 27.8 %
Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake at 20 uM incubated for 5 mins by scintillation counting Homo sapiens -3.2 %
Inhibition of human liver OATP2B1 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E3S uptake at 20 uM incubated for 5 mins by scintillation counting Homo sapiens 31.6 %
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 122.22 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 66.67 %
Time dependent inhibition of CYP1A2 (unknown origin) at 100 uM by LC/MS system Homo sapiens 19.0 %
Time dependent inhibition of CYP2B6 (unknown origin) at 100 uM by LC/MS system Homo sapiens 10.0 %
Time dependent inhibition of CYP2C9 (unknown origin) at 100 uM by LC/MS system Homo sapiens 10.0 %
Time dependent inhibition of CYP2C19 in human liver microsomes at 100 uM by LC/MS system Homo sapiens 10.0 %
Time dependent inhibition of CYP2D6 (unknown origin) at 100 uM by LC/MS system Homo sapiens 10.0 %
Time dependent inhibition of CYP3A4 (unknown origin) at 100 uM by LC/MS system Homo sapiens 10.0 %
Time dependent inhibition of CYP2C8 (unknown origin) at 100 uM by LC/MS system Homo sapiens 10.0 %
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 -35.64 %
Inhibition of VKOR (unknown origin) in HEK293 expressing FIXgla-PC incubated for 48 hrs by ELISA Homo sapiens 8.8 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 15.01 %
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 -0.11 %

Related Entries

Cross References

Resources Reference
ChEBI 87732
ChEMBL CHEMBL1464
DrugBank DB00682
DrugCentral 2847
FDA SRS 5Q7ZVV76EI
Human Metabolome Database HMDB0001935
Guide to Pharmacology 6853
KEGG C01541
PubChem 54678486
SureChEMBL SCHEMBL3689
CONTENTS