e-Drug3D

886

VALDECOXIB

DISCONTINUED

INN
VALDECOXIB

cas 181695-72-7

CLASS

MUSCULO-SKELETAL SYSTEM
ENZYME INHIBITOR (COX-2)
ANTIINFLAMMATORY
ANALGESIC
NONSTEROIDAL ANTIINFLAMMATORY AGENTS (NSAIDS)
ANALGESIC
ANTIPYRETIC

ROUTE (list)

ORAL

ATC code

M01AH03

PK parameters

F 83 PERCENT
Tmax 3 HOUR
VD 86 LITER
Cl 6 LITER / HOUR
PPB 98 PERCENT
t1/2 8.11 HOUR

Solubility

RELATIVELY INSOLUBLE IN WATER (10 MICROGRAM / MILLILITER AT 25 DEGREE CELSIUS AND PH 7.0

Target

TARGET PROSTAGLANDIN G/H SYNTHASE 2

PDB
2AW1 (CARBONIC ANHYDRASE INHIBITORS: VALDECOXIB BINDS TO A DIFFERENT ACTIVE SITE REGION OF THE HUMAN ISOFORM II AS COMPARED TO THE STRUCTURALLY RELATED CYCLOOXYGENASE II "SELECTIVE" INHIBITOR CELECOXIB)

Ligand code = COX (link to the list of PDB complexes)

Download experimental 3D coordinates of COX with added hydrogens

DrugCentral

Prostaglandin G,H synthase 2 UNIPROT P35354 PTGS2

Download SDF file

4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide

Formula:
C16H14N2O3S

Calculated chemical properties:

MW 314.36
NB_atoms 22
XLogP 2.96
PSA 82.155
NB_HD 2
NB_HA 5
fsp3 0.06
Lipinski(0=no;1=yes) 1

FDA
NDA 021341 (label) INN (VALDECOXIB) BEXTRA (GD SEARLE) APPROVAL= AP YEAR= 2001 NEWMOLECULARENTITY DISCONTINUED