valdecoxib   

GtoPdb Ligand ID: 2894

Synonyms: Bextra® | SC-65872
valdecoxib is an approved drug (FDA (2001))
Compound class: Synthetic organic
Comment: Valdecoxib is a non-steroidal anti-inflammatory drug (NSAID).
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 94.57
Molecular weight 314.07
XLogP 3.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cc1onc(c1c1ccc(cc1)S(=O)(=O)N)c1ccccc1
Isomeric SMILES Cc1onc(c1c1ccc(cc1)S(=O)(=O)N)c1ccccc1
InChI InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)
InChI Key LNPDTQAFDNKSHK-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Ligand families/groups Non-steroidal anti-inflammatory ligands
Approved drug? Yes (FDA (2001))
Withdrawn drug? Yes
Prodrug parecoxib
IUPAC Name
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
International Nonproprietary Names
INN number INN
7815 valdecoxib
Synonyms
Bextra® | SC-65872
Database Links
CAS Registry No. 181695-72-7 (source: Scifinder)
ChEBI CHEBI:63634
ChEMBL Ligand CHEMBL865
DrugBank Ligand DB00580
DrugCentral Ligand 2799
GtoPdb PubChem SID 178100243
PubChem CID 119607
RCSB PDB Ligand COX
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Wikipedia Valdecoxib

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Valdecoxib
Cat. No. 4206