febuxostat   Click here for help

GtoPdb Ligand ID: 6817

Synonyms: Adenuric® | MX-67 | Tei 6720 | Tei-6720 | TMX 67 | Uloric®
Approved drug PDB Ligand
febuxostat is an approved drug (EMA & FDA (2009))
Compound class: Synthetic organic
Comment: Inhibits xanthine dehydrogenase
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 111.45
Molecular weight 316.09
XLogP 2.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cc(ccc1OCC(C)C)c1nc(c(s1)C(=O)O)C
Isomeric SMILES N#Cc1cc(ccc1OCC(C)C)c1nc(c(s1)C(=O)O)C
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)
InChI Key BQSJTQLCZDPROO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (EMA & FDA (2009))
IUPAC Name Click here for help
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
International Nonproprietary Names Click here for help
INN number INN
8140 febuxostat
Synonyms Click here for help
Adenuric® | MX-67 | Tei 6720 | Tei-6720 | TMX 67 | Uloric®
Database Links Click here for help
CAS Registry No. 144060-53-7
ChEMBL Ligand CHEMBL1164729
DrugBank Ligand DB03786
DrugCentral Ligand 1137
GtoPdb PubChem SID 178103423
PubChem CID 134018
RCSB PDB Ligand TEI
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Wikipedia Febuxostat

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Tocris
Febuxostat
Cat. No. 4427