Valdecoxib

CAT: 0804-HY-15762-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-15762-01Size:5 mg

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Description

Valdecoxib is a highly potent and selective inhibitor of COX-2, with IC50s of 5 nM and 140 μM for COX-2 and COX-1, respeceively. Valdecoxib can be used in the research of arthritis and pain.

CAS Number

181695-72-7

Product Name Alternative

SC 65872

UNSPSC

12352005

Hazard Statement

H361, H373, H401, H410

Target

COX; Endogenous Metabolite

Type

Reference compound

Related Pathways

Immunology/Inflammation; Metabolic Enzyme/Protease

Applications

COVID-19-immunoregulation

Field of Research

Inflammation/Immunology; Cancer

Assay Protocol

https://www.medchemexpress.com/Valdecoxib.html

Purity

99.96

Solubility

DMSO : ≥ 34 mg/mL

Smiles

O=S(C1=CC=C(C2=C(C)ON=C2C3=CC=CC=C3)C=C1)(N)=O

Molecular Formula

C16H14N2O3S

Molecular Weight

314.37

Precautions

H361, H373, H401, H410

References & Citations

[1]Talley JJ, et al. 4-[5-Methyl-3-phenylisoxazol-4-yl]- benzenesulfonamide, valdecoxib: a potent and selective inhibitor of COX-2. J Med Chem. 2000 Mar 9;43 (5) :775-7.|[2]Wiktorowska-Owczarek A. The effect of valdecoxib on the production of growth factors evoked by hypoxia and bacterial lipopolysaccharide in HMEC-1 cells. Adv Clin Exp Med. 2013 Nov-Dec;22 (6) :795-800.|[3]Kumar A, et al. Protective effects of selective and non-selective cyclooxygenase inhibitors in an animal model of chronic stress. Neurosci Bull. 2010 Feb;26 (1) :17-27.

Shipping Conditions

Room Temperature

Storage Conditions

-20°C, 3 years; 4°C, 2 years (Powder)

Scientific Category

Reference compound1

Clinical Information

Launched

Isoform

COX-1; COX-2

Chemical Information

Valdecoxib

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used as a nonsteroidal anti-inflammatory drug (NSAID) for the treatment of arthritis from 2001 until 2005, when it was withdrawn following concerns of an associated increased risk of heart attack and stroke.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.

CAS Number	181695-72-7
PubChem CID	119607
IUPAC Name	4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
Molecular Formula	C16H14N2O3S
Molecular Weight	314.4
XLogP	2.6
Topological Polar Surface Area	94.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	22
Formal Charge	0
Complexity	462

SMILES

CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N

InChI

InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)

InChIKey

LNPDTQAFDNKSHK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 181695-72-7

CID: 119607

Formula: C16H14N2O3S

MW: 314.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	314.4
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	314.07251349
Monoisotopic Mass	314.07251349
Topological Polar Surface Area	94.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	462
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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FV28650-01	Valdecoxib

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