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Etoricoxib

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Description
Etoricoxib (MK-0663) selectively inhibited COX-2 in human whole blood assays in vitro, with an IC50 value of 1.1 ± 0.1 μM for COX-2 (LPS-induced prostaglandin E2 synthesis), compared with an IC50 value of 116 ± 8 μM for COX-1 (serum thromboxane B2 generation after clotting of the blood) . (In Vitro) :Etoricoxib (MK-0663) is a selective and orally active COX-2 inhibitor, with IC50s of 1.1 μM, 116 μM and 5 μM for COX-2, COX-1 in human whole blood and purified human COX-2, respectively. Etoricoxib (MK-0663) shows inhibitory effect on PGE2 production by CHO (COX-2) cells (IC50, 79 nM), on purified human COX-2 with detergent (IC50, 4.1 μM), and on purified PGE2 production by U937 microsomes (low substrate; IC50, 12.1 μM) . However, Etoricoxib (MK-0663) has little activity against COX-1 with a Ki of 167 μM. (In Vivo) :Etoricoxib (MK-0663) (0.1-30 mg/kg, p.o.) dose-dependently inhibits carrageenan-induced paw edema, carrageenan-induced paw hyperalgesia, and endotoxin-induced pyresis in rats. Etoricoxib (≥10 mg/kg) completely reverses hyperalgesia response in the rat hyperalgesia model. Etoricoxib (MK-0663) (200 mg/kg/day) has no effect on urinary 51Cr excretion in rats, and nor in monkeys at 100 mg/kg/day. Etoricoxib (MK-0663) (50 and 100 mg/kg) potently increases the malondialdehyde (MDA) and myeloperoxidase (MPO) levels, and decreases the total glutathione (tGSH) and glutathione reductase (GSHRd) levels in rats. Etoricoxib (MK-0663) (100 mg/kg) significantly inhibits the decrease of NO in rats. Etoricoxib (MK-0663) (0.64 mg/kg, p.o.) reduces the features such as multiple plaque lesions, hyperplasia and dysplasia induced by 1,2-dimethylhydrazine dihydrochloride (DMH) in rats.
CAS Number
202409-33-4
Product Name Alternative
L-791,456 | MK-0663
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
Soluble in DMSO
Smiles
O=S (C1=CC=C (C2=CC (Cl) =CN=C2C3=CC=C (C) N=C3) C=C1) (C) =O
Molecular Formula
C18H15ClN2O2S
Molecular Weight
358.84
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
5-Chloro-6'-methyl-3-[4- (methylsulfonyl) phenyl]-2,3'-bipyridine

Chemical Information

Etoricoxib

Etoricoxib is a member of the class of bipyridines that is 2,3'-bipyridine which is substituted at the 3, 5, and 6' positions by 4-(methylsulfonyl)phenyl, chlorine, and methyl groups, respectively. It has a role as a non-steroidal anti-inflammatory drug and a cyclooxygenase 2 inhibitor. It is a sulfone, an organochlorine compound and a member of bipyridines.

CAS Number202409-33-4
PubChem CID123619
IUPAC Name5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.8
XLogP3.3
Topological Polar Surface Area68.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity514
SMILES
CC1=NC=C(C=C1)C2=C(C=C(C=N2)Cl)C3=CC=C(C=C3)S(=O)(=O)C
InChI
InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
InChIKey
MNJVRJDLRVPLFE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Etoricoxib
CAS: 202409-33-4
CID: 123619
Formula: C18H15ClN2O2S
MW: 358.8
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight358.8
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass358.0542766
Monoisotopic Mass358.0542766
Topological Polar Surface Area68.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity514
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
E8805Etoricoxib