valdecoxib

Ligand Id: 2894
Ligand name valdecoxib

2D Structure
Calculated 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 4.1
No. Lipinski's rules broken 0

Molecular properties generated using the CDK


Classification
Compound class Synthetic organic
Approved drug? Yes (source: FDA (2001))
DrugBank groups withdrawn; investigational
IUPAC Name
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
International Nonproprietary Names
INN number INN
7815 valdecoxib
Synonyms
Bextra
Kudeq
Valdyn
Database Links
CAS Registry No. 181695-72-7 (source: Scifinder)
ChEBI CHEBI:63634
ChEMBL Ligand CHEMBL865
DrugBank Ligand DB00580
Human Metabolome Database HMDB05033
PubChem CID 119607
RCSB PDB Ligand COX
Search Google for chemical match using the InChIKey LNPDTQAFDNKSHK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LNPDTQAFDNKSHK
Search PubMed clinical trials valdecoxib
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Wikipedia Valdecoxib
ZINC ZINC00006694
Comments
Valdecoxib is a non-steroidal anti-inflammatory drug (NSAID).