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Valdecoxib COX inhibitor

Cat.No.S4049

Valdecoxib is a potent and selective inhibitor of COX-2 with IC50 of 5 nM.
Valdecoxib COX inhibitor Chemical Structure

Chemical Structure

Molecular Weight: 314.36

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Quality Control

Batch: S404901 DMSO]63 mg/mL]false]Ethanol]18 mg/mL]false]Water]Insoluble]false Purity: 99.98%
99.98

Chemical Information, Storage & Stability

Molecular Weight 314.36 Formula

C16H14N2O3S

 Storage (From the date of receipt)
CAS No. 181695-72-7 Download SDF Storage of Stock Solutions

Synonyms N/A Smiles CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N

Solubility

In vitro
Batch:

DMSO : 63 mg/mL (200.4 mM)
(Moisture-contaminated DMSO may reduce solubility. Use fresh, anhydrous DMSO.)

Ethanol : 18 mg/mL

Water : Insoluble

Molarity Calculator

Mass Concentration Volume Molecular Weight

In vivo
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Mechanism of Action

Features
Valdecoxib is more potent in inhibiting COX-2 than COX-1.
Targets/IC50/Ki
COX-2 [1]
5 nM
In vitro
Valdecoxib inhibits LPS-induced PGE2 production in plasma with IC50 of 0.89 μM for assessment of the extent of COX-2 inhibition.  This compound inhibits TxB2 production in plasma with IC50 of 25.4 μM for assessment of the extent of COX-1 inhibition. [1] It binds to COX-2 with Ka of 1.1×105 M/s. The overall saturation binding affinity for COX-2 of this chemical is 2.6 nM. It shows similar activity in the human whole-blood COX assay (COX-2 IC50 = 0.24 μM; COX-1 IC50 = 21.9 μM). [2] The affinity of [3H]Valdecoxib for COX-2 with KD of 3.2 nM. The binding of this compound to COX-2 seems to be both rapid and slowly reversible with association rates of 4.5 × 106/M/min and dissociation rates of 7.0 × 10-3/min (t1/2 of 98 min). [3] The percent of dissolved this chemical at 15 min (DP15) is 10.5% for Valdecoxib and 50%, 91% and 93% for its hydrophilic derivatives (VALD-βCd, VALD-HPβCd and VALD-SBE7βCd complexes), respectively. [4]
In vivo
Valdecoxib administrated orally inhibits rat carrageenan foot pad edema with ED50 of 10.2 mg/kg. This compound administrated orally shows chronic antiinflammatory activity with ED50 of 0.032 mg/kg/day in rat adjuvant arthritis model. It shows blockade of prostaglandin production at the inflammatory site with ED50 of 0.02 mg/kg in the rat carrageenan air pouch model. [1] This chemical demonstrates marked potency in acute and chronic models of inflammation (air pouch ED50 = 0.06 mg/kg; paw edema ED50 = 5.9 mg/kg; adjuvant arthritis ED50 = 0.03 mg/kg) in rats. [2] It alone shows slow in vivo absorption giving maximum % inhibition of edema (16%) after a period of 3 hour. In contrast, VALD-βCd and VALD-SBE7βCd complexes shows high absorption rate in vivo achieving more than 50% inhibition of edema in the 1 hour and maximum percentage of inhibition of edema (66%) after a period of 3 hours. [4] This compound (5 mg/kg, po) results in AUC in plasma of 3.58 μg*h/mL and 2.08 μg*h/mL in males and female mice, respectively. It (5 mg/kg, po) results in AUC red blood cells of 12.1 μg*h/mL and 6.42 μg*h/mL in males and female mice, respectively. [5]
References
  • [4] https://pubmed.ncbi.nlm.nih.gov/15848054/
  • [5] https://pubmed.ncbi.nlm.nih.gov/12642477/

Clinical Trial Information

(data from https://clinicaltrials.gov, updated on 2024-05-22)

NCT Number Recruitment Conditions Sponsor/Collaborators Start Date Phases
NCT00122096 Completed
Neurosurgery|Pain
University of Washington|Pfizer
 November 2002 Phase 4

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