1380672-73-0

Basic information

• Product Name: 3-(4-(2-chlorophenyl)-5-(5-(methylsulfonyl)pyridin-2-yl)-4H-1,2,4-triazol-3-yl)acrylic acid
• Synonyms: 3-(4-(2-chlorophenyl)-5-(5-(methylsulfonyl)pyridin-2-yl)-4H-1,2,4-triazol-3-yl)acrylic acid
• CAS NO: 1380672-73-0
• Molecular Weight: 404.834
• Mol File: 1380672-73-0.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: 3-(4-(2-chlorophenyl)-5-(5-(methylsulfonyl)pyridin-2-yl)-4H-1,2,4-triazol-3-yl)acrylic acid(CAS DataBase Reference)
• NIST Chemistry Reference: 3-(4-(2-chlorophenyl)-5-(5-(methylsulfonyl)pyridin-2-yl)-4H-1,2,4-triazol-3-yl)acrylic acid(1380672-73-0)
• EPA Substance Registry System: 3-(4-(2-chlorophenyl)-5-(5-(methylsulfonyl)pyridin-2-yl)-4H-1,2,4-triazol-3-yl)acrylic acid(1380672-73-0)

Safety Data

• Hazardous Substances Data: 1380672-73-0(Hazardous Substances Data)

Upstream product

• 108-31-6 maleic anhydride 
• 1380672-72-9 N′-(2-chlorophenyl)-5-(methylsulfonyl)picolinimidohydrazide 
• 1380672-89-8 N-(2-chlorophenyl)-5-(methylsulfonyl)picolinimidoyl chloride 
• 1380672-71-8 N-(2-chlorophenyl)-5-(methylsulfonyl)picolinamide 
• 1201326-81-9 methyl 5-methanesulfonylpyridine-2-carboxylate 
• 29682-15-3 methyl 5-bromopicolinate 
• 30766-11-1 5-bromoisonicotinic acid 

Downstream Products

• 1380672-07-0 G₀₀₇-LK 
• 1380672-91-2 (E)-N′-(3-(4-(2-chlorophenyl)-5-(5-(methylsulfonyl)pyridin-2-yl)-4H-1,2,4-triazol-3-yl)acryloyl)-4-cyanobenzohydrazide 

Relevant articles and documents

Structural basis and SAR for G007-LK, a lead stage 1,2,4-triazole based specific tankyrase 1/2 inhibitor

Tankyrases 1 and 2 (TNKS1/2) are promising pharmacological biotargets with possible applications for the development of novel anticancer therapeutics. A focused structure-activity relationship study was conducted based on the tankyrase inhibitor JW74 (1). Chemical analoging of 1 improved the 1,2,4-triazole based core and led to 4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5- (methylsulfonyl)pyridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3, 4-oxadiazol-2-yl}benzonitrile (G007-LK), a potent, "rule of 5" compliant and a metabolically stable TNKS1/2 inhibitor. G007-LK (66) displayed high selectivity toward tankyrases 1 and 2 with biochemical IC50 values of 46 nM and 25 nM, respectively, and a cellular IC50 value of 50 nM combined with an excellent pharmacokinetic profile in mice. The PARP domain of TNKS2 was cocrystallized with 66, and the X-ray structure was determined at 2.8 ? resolution in the space group P3221. The structure revealed that 66 binds to unique structural features in the extended adenosine binding pocket which forms the structural basis for the compound's high target selectivity and specificity. Our study provides a significantly optimized compound for targeting TNKS1/2 in vitro and in vivo.