Valdecoxib
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
Molecular Identity
Valdecoxib
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
PubChem CID: 119607
Valdecoxib is a member of the class of isoxazoles that is isoxazole which is substituted at positions 3, 4 and 5 by phenyl, p-sulfamoylphenyl and methyl groups, respectively. A selective cyclooxygenase 2-inhibitor, it used as a nonsteroidal anti-inflammatory drug (NSAID) for the treatment of arthritis from 2001 until 2005, when it was withdrawn following concerns of an associated increased risk of heart attack and stroke. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an antirheumatic drug and a cyclooxygenase 2 inhibitor. It is a sulfonamide and a member of isoxazoles.
2D Structure
Properties
C16H14N2O3S
Molecular Formula
314.40
Molecular Weight
g/mol
314.0725
Exact Mass
Da
2.6
XLogP
Drug-like (Lipinski: < 5)
94.6
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
5
H-Bond Acceptors
462
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Valdecoxib181695-72-7Bextra4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonamideValdynSC-65872SC 658724-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamidevaldecoxibump-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamideNSC-759846DTXSID60442264-(5-methyl-3-phenyl-isoxazol-4-yl)benzenesulfonamide2919279Q3W
Data from PubChem (NCBI)
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