Details of the Drug

General Information of Drug (ID: DMIV8CT)

Drug Name
Parecoxib
Synonyms
Parecoxib; SC-69124; Dynastat; Valus-P; Vorth-P; SC 69124; UNII-9TUW81Y3CE; 9TUW81Y3CE; Parecoxib [USAN:INN:BAN]; CHEBI:73038; N-((p-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)propionamide; Parocoxib; N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide; Propanamide, N-((4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)-; N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]propanamide; N-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonyl}propanamide; parecoxibum; Valdecoxib Impurity J; Parecoxib (
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 370.4
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 22 minutes (parecoxib); 8 hours (valdecoxib) [1]
Metabolism
The drug is metabolized via the hepatic []
Chemical Identifiers
Formula
C19H18N2O4S
IUPAC Name
N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide
Canonical SMILES
CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C
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)
InChIKey
TZRHLKRLEZJVIJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
119828
ChEBI ID
CHEBI:73038
CAS Number
198470-84-7
DrugBank ID
DB08439
TTD ID
D05UWI
INTEDE ID
DR1242
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Lactotransferrin (LTF) TTSZDQU TRFL_HUMAN Inhibitor [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
2 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
3 Simultaneous determination of parecoxib and its main metabolites valdecoxib and hydroxylated valdecoxib in mouse plasma with a sensitive LC-MS/MS method to elucidate the decreased drug metabolism of tumor bearing mice. J Pharm Biomed Anal. 2018 Sep 5;158:1-7.