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Literature summary for 3.1.1.1 extracted from

  • Shchegolkov, E.V.; Makhaeva, G.F.; Boltneva, N.P.; Lushchekina, S.V.; Serebryakova, O.G.; Rudakova, E.V.; Kovaleva, N.V.; Burgart, Y.V.; Saloutin, V.I.; Chupakhin, O.N.; Bachurin, S.O.; Richardson, R.J.
    Synthesis, molecular docking, and biological activity of polyfluoroalkyl dihydroazolo[5,1-c][1,2,4]triazines as selective carboxylesterase inhibitors (2017), Bioorg. Med. Chem., 25, 3997-4007 .
    View publication on PubMed

Inhibitors

Inhibitors Comment Organism Structure
8-ethyl 3-methyl 4-hydroxy-4-(trifluoromethyl)-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3,8-dicarboxylate
-
Sus scrofa
diethyl 4-hydroxy-4-(trifluoromethyl)-1,4-dihydroimidazo[5,1-c][1,2,4]triazine-3,8-dicarboxylate
-
Sus scrofa
diethyl 4-hydroxy-4-(trifluoromethyl)-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3,8-dicarboxylate
-
Sus scrofa
ethyl 3-amino-5-(trifluoromethyl)-1,2,4-triazine-6-carboxylate
-
Sus scrofa
ethyl 4-hydroxy-4-(trifluoromethyl)-1,4-dihydro[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
-
Sus scrofa
ethyl 7-hydroxy-7-(trifluoromethyl)-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
-
Sus scrofa
ethyl-4-hydroxy-7-methyl-4-nonaluorobuthyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
-
Sus scrofa
ethyl-4-hydroxy-7-methyl-4-trifluoromethyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
-
Sus scrofa
ethyl-4-hydroxy-7-phenyl-4-nonafluorobutyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
-
Sus scrofa
ethyl-4-hydroxy-7-phenyl-4-pentafluoroethyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
-
Sus scrofa
ethyl-4-hydroxy-7-phenyl-4-trifluoromethyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
-
Sus scrofa
ethyl-7-hydroxy-7-nonafluorobutyl-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
-
Sus scrofa
ethyl-7-hydroxy-7-nonafluorobutyl-4,7-dihydro[1,2,4]triazolo[5,1-c][1,2,4]triazine-6-carboxylate
-
Sus scrofa
methyl 4-hydroxy-4-(nonafluorobutyl)-1,4-dihydro[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
-
Sus scrofa
methyl 7-(heptafluoropropyl)-7-hydroxy-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
-
Sus scrofa
methyl 7-hydroxy-7-(1,1,2,2-tetrafluoroethyl)-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
-
Sus scrofa
methyl 7-hydroxy-7-(nonafluorobutyl)-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
-
Sus scrofa
methyl-4-hydroxy-7-phenyl-4-nonafluorobutyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
-
Sus scrofa
methyl-7-hydroxy-7-trifluoromethyl-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
-
Sus scrofa
additional information synthesis, molecular docking, and biological activity of polyfluoroalkyl dihydroazolo[5,1-c][1,2,4]triazines as selective carboxylesterase inhibitors, modelling and docking simulations, tautomeric forms of dihydroazolo[5,1-c][1,2,4]triazines, overview Sus scrofa
phenyl 4-(heptafluoropropyl)-4-hydroxy-1,4-dihydro[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
-
Sus scrofa
phenyl 7-hydroxy-7-(trifluoromethyl)-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
-
Sus scrofa

Localization

Localization Comment Organism GeneOntology No. Textmining
microsome
-
Sus scrofa
-
-

Organism

Organism UniProt Comment Textmining
Sus scrofa A0A287BBZ0
-
-

Source Tissue

Source Tissue Comment Organism Textmining
liver
-
Sus scrofa
-

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
4-nitrophenyl acetate + H2O
-
Sus scrofa 4-nitrophenol + acetate
-
?

Synonyms

Synonyms Comment Organism
CaE
-
Sus scrofa
carboxylesterase 1
-
Sus scrofa
CES1
-
Sus scrofa

Temperature Optimum [°C]

Temperature Optimum [°C] Temperature Optimum Maximum [°C] Comment Organism
25
-
assay at Sus scrofa

pH Optimum

pH Optimum Minimum pH Optimum Maximum Comment Organism
8
-
assay at Sus scrofa

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.00046
-
pH 8.0, 25°C Sus scrofa ethyl-4-hydroxy-7-phenyl-4-nonafluorobutyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
0.00083
-
pH 8.0, 25°C Sus scrofa ethyl-7-hydroxy-7-nonafluorobutyl-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
0.00096
-
pH 8.0, 25°C Sus scrofa methyl-4-hydroxy-7-phenyl-4-nonafluorobutyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
0.00098
-
pH 8.0, 25°C Sus scrofa ethyl-7-hydroxy-7-nonafluorobutyl-4,7-dihydro[1,2,4]triazolo[5,1-c][1,2,4]triazine-6-carboxylate
0.00131
-
pH 8.0, 25°C Sus scrofa methyl 7-hydroxy-7-(nonafluorobutyl)-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
0.00144
-
pH 8.0, 25°C Sus scrofa ethyl-4-hydroxy-7-methyl-4-nonaluorobuthyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
0.00329
-
pH 8.0, 25°C Sus scrofa methyl 7-(heptafluoropropyl)-7-hydroxy-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
0.0036
-
pH 8.0, 25°C Sus scrofa ethyl 4-hydroxy-4-(trifluoromethyl)-1,4-dihydro[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
0.0039
-
pH 8.0, 25°C Sus scrofa ethyl 3-amino-5-(trifluoromethyl)-1,2,4-triazine-6-carboxylate
0.00391
-
pH 8.0, 25°C Sus scrofa ethyl-4-hydroxy-7-phenyl-4-pentafluoroethyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
0.0093
-
pH 8.0, 25°C Sus scrofa diethyl 4-hydroxy-4-(trifluoromethyl)-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3,8-dicarboxylate
0.0107
-
pH 8.0, 25°C Sus scrofa methyl 4-hydroxy-4-(nonafluorobutyl)-1,4-dihydro[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
0.0123
-
pH 8.0, 25°C Sus scrofa methyl 7-hydroxy-7-(1,1,2,2-tetrafluoroethyl)-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
0.0136
-
pH 8.0, 25°C Sus scrofa ethyl 7-hydroxy-7-(trifluoromethyl)-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
0.0164
-
pH 8.0, 25°C Sus scrofa ethyl-4-hydroxy-7-phenyl-4-trifluoromethyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
0.0172
-
pH 8.0, 25°C Sus scrofa phenyl 7-hydroxy-7-(trifluoromethyl)-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
0.0344
-
pH 8.0, 25°C Sus scrofa diethyl 4-hydroxy-4-(trifluoromethyl)-1,4-dihydroimidazo[5,1-c][1,2,4]triazine-3,8-dicarboxylate
0.0382
-
pH 8.0, 25°C Sus scrofa 8-ethyl 3-methyl 4-hydroxy-4-(trifluoromethyl)-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3,8-dicarboxylate
0.0483
-
pH 8.0, 25°C Sus scrofa ethyl-4-hydroxy-7-methyl-4-trifluoromethyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
0.0534
-
pH 8.0, 25°C Sus scrofa phenyl 4-(heptafluoropropyl)-4-hydroxy-1,4-dihydro[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
0.0586
-
pH 8.0, 25°C Sus scrofa methyl-7-hydroxy-7-trifluoromethyl-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate