1599441-87-8

Basic information

• Product Name: C₁₈H₁₆N₂O₅S
• CAS NO: 1599441-87-8
• Molecular Weight: 372.401
• Mol File: 1599441-87-8.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: C₁₈H₁₆N₂O₅S(CAS DataBase Reference)
• NIST Chemistry Reference: C₁₈H₁₆N₂O₅S(1599441-87-8)
• EPA Substance Registry System: C₁₈H₁₆N₂O₅S(1599441-87-8)

Safety Data

• Hazardous Substances Data: 1599441-87-8(Hazardous Substances Data)

Upstream product

• 1646490-59-6 C₁₇H₁₃NO₆S 
• 74-89-5 methylamine 
• 22958-99-2 2-(4-(chlorosulfonyl)phenyl)acetic acid 
• 103-82-2 phenylacetic acid 
• 7099-91-4 p-methoxybenzoylformic acid 
• 22958-64-1 4-(carboxy-methyl)-benzene-sulfonamide 
• 40140-16-7 ethyl (p-methoxyphenyl)oxoacetate 
• 100-66-3 methoxybenzene 

Relevant articles and documents

Synthesis, biological evaluation, and docking analysis of a novel family of 1-methyl-1H-pyrrole-2,5-diones as highly potent and selective cyclooxygenase-2 (COX-2) inhibitors

As a continuous research for discovery of new COX-2 inhibitors, we present the simple chemical synthesis, in vitro biological screening, and molecular docking study of 1H-pyrrole-2,5-dione derivatives. New synthetic compounds were evaluated for the inhibitory activities on LPS-induced PGE2 production in RAW 264.7 macrophage cells as well as the COX-1 and COX-2 inhibitory potency. Among them, compound 9d (MPO-0029) was identified as more potent and selective COX-2 inhibitor [PGE2 IC50 = 8.7 nM, COX-2 IC50 = 6.0 nM; COX-2 selectivity index (SI) = >168] than celecoxib. Molecular docking experiments were further performed against COX-2 and COX-1 isozymes to determine their probable binding models. Results of molecular docking studies revealed that compound 9d (MPO-0029) has stronger binding interaction with COX-2 than with COX-1 isozyme, and provided successfully complementary theoretical support for the obtained experimental biological data.