parecoxib   Click here for help

GtoPdb Ligand ID: 2895

Synonyms: Dynastat® | SC-69124
Approved drug PDB Ligand Immunopharmacology Ligand
parecoxib is an approved drug (UK (2002), EMA (2009))
Compound class: Synthetic organic
Comment: The brand Dynastat® contains parecoxib sodium (PubChem CID 15895902). Parecoxib is a water soluble prodrug of valdecoxib, a non‑steroidal anti‑inflammatory drug (NSAID).
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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 6
Topological polar surface area 97.65
Molecular weight 370.1
XLogP 3.68
No. Lipinski's rules broken 0
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Canonical SMILES CCC(=O)NS(=O)(=O)c1ccc(cc1)c1c(C)onc1c1ccccc1
Isomeric SMILES CCC(=O)NS(=O)(=O)c1ccc(cc1)c1c(C)onc1c1ccccc1
InChI InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Non-steroidal anti-inflammatory ligands
Approved drug? Yes (UK (2002), EMA (2009))
Is prodrug? Yes
Active form valdecoxib
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
7816 parecoxib
Synonyms Click here for help
Dynastat® | SC-69124
Database Links Click here for help
CAS Registry No. 198470-84-7 (source: Scifinder)
ChEMBL Ligand CHEMBL1206690
DrugBank Ligand DB08439
DrugCentral Ligand 2063
GtoPdb PubChem SID 178100244
PubChem CID 119828
Search Google for chemical match using the InChIKey TZRHLKRLEZJVIJ-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey TZRHLKRLEZJVIJ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey TZRHLKRLEZJVIJ-UHFFFAOYSA-N
Wikipedia Parecoxib