FEBUXOSTAT

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Synonyms
Status
Molecule Category Free-form
ATC M04AA03
UNII 101V0R1N2E
EPA CompTox DTXSID8048650

Structure

InChI Key BQSJTQLCZDPROO-UHFFFAOYSA-N
Smiles Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChI
InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16N2O3S
Molecular Weight 316.38
AlogP 3.72
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 83.21
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Mechanism of Action Action Reference
Xanthine dehydrogenase inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 1.259-30 - 0.1-3.1 90.89-98.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 3-30 - 0.12-0.9 90.89-98.5
Homo sapiens
- 1.259-13 - 0.1-3.1 -
Rattus norvegicus
- 3.981 - - 50.8-60

Target Conservation

Protein: Xanthine dehydrogenase
Description: Xanthine dehydrogenase/oxidase
Organism : Homo sapiens
P47989 ENSG00000158125

Cross References

Resources Reference
ChEBI 31596
ChEMBL CHEMBL1164729
DrugBank DB04854
DrugCentral 1137
FDA SRS 101V0R1N2E
Guide to Pharmacology 6817
PDB TEI
SureChEMBL SCHEMBL249339
ZINC ZINC000000005423
CONTENTS