Polmacoxib - CAS 301692-76-2
Catalog number: B0084-462767
Category: Inhibitor
Not Intended for Therapeutic Use. For research use only.
Molecular Formula:
C18H16FNO4S
Molecular Weight:
361.387
COA:
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Targets:
Cox-2 | Carbonic Anhydrase
Description:
Polmacoxib is a first-in-class NSAID drug candidate that acts as a dual inhibitor of COX-2 and carbonic anhydrase (CA). It exhibits superior safety for cardiovascular, renal, and gastrointestinal tissues due to its dual COX-2 and CA binding properties. Polmacoxib inhibits premalignant and malignant colorectal lesions in mouse models, partly through inhibiting tumor cell proliferation.
Ordering Information
Catalog Number Size Price Stock Quantity
B0084-462767 10 mg $279 In stock
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Purity:
> 98%
Appearance:
White Solid
Synonyms:
CG-100649; 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
MSDS:
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InChIKey:
IJWPAFMIFNSIGD-UHFFFAOYSA-N
InChI:
InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)
Canonical SMILES:
CC1(C(=O)C(=C(O1)C2=CC=C(C=C2)S(=O)(=O)N)C3=CC(=CC=C3)F)C
1.Drug interaction considerations in the therapeutic use of carbonic anhydrase inhibitors.
Supuran CT1. Expert Opin Drug Metab Toxicol. 2016 Apr;12(4):423-31. doi: 10.1517/17425255.2016.1154534. Epub 2016 Mar 3.
INTRODUCTION: Carbonic anhydrase inhibitors (CAIs) of the sulfonamide and sulfamate type are clinically used drugs as diuretics, antiglaucoma, antiepileptic, antiobesity and anti-high altitude disease agents. Anticancer agents based on CAIs are also in clinical development for the management of hypoxic, metastatic tumors. Acetazolamide, methazolamide, dichlorophenamide, dorzolamide and brinzolamide are mainly used as antiglaucoma drugs, sulthiame, topiramate and zonisamide as antiepileptic/antiobesity agents, celecoxib and polmacoxib are dual carbonic anhydrase/cycloxygenase inhibitors. Girentuximab, a monoclonal antibody and SLC-0111, a sulfonamide inhibitor, are in clinical trials as anticancer agents.
2.Deciphering the mechanism behind the varied binding activities of COXIBs through Molecular Dynamic Simulations, MM-PBSA binding energy calculations and per-residue energy decomposition studies.
Chaudhary N1, Aparoy P1. J Biomol Struct Dyn. 2016 Apr 4:1-15. [Epub ahead of print]
COX-2 is a well-known drug target in inflammatory disorders. COX-1/COX-2 selectivity of NSAIDs is crucial in assessing the gastrointestinal side effects associated with COX-1 inhibition. Celecoxib, rofecoxib, and valdecoxib are well-known specific COX-2 inhibiting drugs. Recently, polmacoxib, a COX-2/CA-II dual inhibitor has been approved by the Korean FDA. These COXIBs have similar structure with diverse activity range. Present study focuses on unraveling the mechanism behind the 10-fold difference in the activities of these sulfonamide-containing COXIBs. In order to obtain insights into their binding with COX-2 at molecular level, molecular dynamics simulations studies, and MM-PBSA approaches were employed. Further, per-residue decomposition of these energies led to the identification of crucial amino acids and interactions contributing to the differential binding of COXIBs. The results clearly indicated that Leu338, Ser339, Arg499, Ile503, Phe504, Val509, and Ser516 (Leu352, Ser353, Arg513, Ile517, Phe518, Val523, and Ser530 in PGHS-1 numbering) were imperative in determining the activity of these COXIBs.
3.Understanding the Dual Inhibition of COX-2 and Carbonic Anhydrase-II by Celecoxib and CG100649 Using Density Functional Theory Calculations and other Molecular Modelling Approaches.
Singh O, Kakularam KR, Reddanna P, Aparoy P1. Protein Pept Lett. 2015;22(10):903-12.
Recent developments in the dual inhibition studies of cyclooxygenase-2 (COX-2) and carbonic anhydrase (CA-II) imply a promising platform for the development of new generations of nonsteroidal anti-inflammatory drugs (NSAIDs). CG100649 is such a molecule that got recently approved by Korean Ministry of Food and Drug safety (MFDS) and is being marketed by the name polmacoxib for the treatment of osteoarthritis. CG100649 significantly inhibits CA-II in blood and COX-2 in inflammatory tissues. However, the mechanism of CG100649 dual inhibition of COX-2/CA-II is not well understood. In this study, we employed well known methods like pharmacophore modelling, a DFT based quantum chemical descriptors analysis, and molecular docking to explore the chemical features and to understand the binding behaviour of CG100649 along with other COX-2/CA-II dual inhibitors. The HOMO-LUMO and docking results indicated the prominent role of aryl sulphonamide in CG100649.
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CAS 301692-76-2 Polmacoxib

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