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Literature summary 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

EC Number Inhibitors Comment Organism Structure
3.1.1.1 8-ethyl 3-methyl 4-hydroxy-4-(trifluoromethyl)-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3,8-dicarboxylate
-
 Sus scrofa
3.1.1.1 diethyl 4-hydroxy-4-(trifluoromethyl)-1,4-dihydroimidazo[5,1-c][1,2,4]triazine-3,8-dicarboxylate
-
 Sus scrofa
3.1.1.1 diethyl 4-hydroxy-4-(trifluoromethyl)-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3,8-dicarboxylate
-
 Sus scrofa
3.1.1.1 ethyl 3-amino-5-(trifluoromethyl)-1,2,4-triazine-6-carboxylate
-
 Sus scrofa
3.1.1.1 ethyl 4-hydroxy-4-(trifluoromethyl)-1,4-dihydro[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
-
 Sus scrofa
3.1.1.1 ethyl 7-hydroxy-7-(trifluoromethyl)-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
-
 Sus scrofa
3.1.1.1 ethyl-4-hydroxy-7-methyl-4-nonaluorobuthyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
-
 Sus scrofa
3.1.1.1 ethyl-4-hydroxy-7-methyl-4-trifluoromethyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
-
 Sus scrofa
3.1.1.1 ethyl-4-hydroxy-7-phenyl-4-nonafluorobutyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
-
 Sus scrofa
3.1.1.1 ethyl-4-hydroxy-7-phenyl-4-pentafluoroethyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
-
 Sus scrofa
3.1.1.1 ethyl-4-hydroxy-7-phenyl-4-trifluoromethyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
-
 Sus scrofa
3.1.1.1 ethyl-7-hydroxy-7-nonafluorobutyl-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
-
 Sus scrofa
3.1.1.1 ethyl-7-hydroxy-7-nonafluorobutyl-4,7-dihydro[1,2,4]triazolo[5,1-c][1,2,4]triazine-6-carboxylate
-
 Sus scrofa
3.1.1.1 methyl 4-hydroxy-4-(nonafluorobutyl)-1,4-dihydro[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
-
 Sus scrofa
3.1.1.1 methyl 7-(heptafluoropropyl)-7-hydroxy-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
-
 Sus scrofa
3.1.1.1 methyl 7-hydroxy-7-(1,1,2,2-tetrafluoroethyl)-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
-
 Sus scrofa
3.1.1.1 methyl 7-hydroxy-7-(nonafluorobutyl)-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
-
 Sus scrofa
3.1.1.1 methyl-4-hydroxy-7-phenyl-4-nonafluorobutyl-1,4-dihydropyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
-
 Sus scrofa
3.1.1.1 methyl-7-hydroxy-7-trifluoromethyl-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
-
 Sus scrofa
3.1.1.1 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
3.1.1.1 phenyl 4-(heptafluoropropyl)-4-hydroxy-1,4-dihydro[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
-
 Sus scrofa
3.1.1.1 phenyl 7-hydroxy-7-(trifluoromethyl)-4,7-dihydrotetrazolo[5,1-c][1,2,4]triazine-6-carboxylate
-
 Sus scrofa

Localization

EC Number Localization Comment Organism GeneOntology No. Textmining
3.1.1.1 microsome
-
 Sus scrofa
-
-

Organism

EC Number Organism UniProt Comment Textmining
3.1.1.1 Sus scrofa A0A287BBZ0
-
-

Source Tissue

EC Number Source Tissue Comment Organism Textmining
3.1.1.1 liver
-
 Sus scrofa
-

Substrates and Products (Substrate)

EC Number Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
3.1.1.1 4-nitrophenyl acetate + H2O
-
 Sus scrofa 4-nitrophenol + acetate
-
 ?

Synonyms

EC Number Synonyms Comment Organism
3.1.1.1 CaE
-
 Sus scrofa
3.1.1.1 carboxylesterase 1
-
 Sus scrofa
3.1.1.1 CES1
-
 Sus scrofa

Temperature Optimum [°C]

EC Number Temperature Optimum [°C] Temperature Optimum Maximum [°C] Comment Organism
3.1.1.1 25
-
 assay at Sus scrofa

pH Optimum

EC Number pH Optimum Minimum pH Optimum Maximum Comment Organism
3.1.1.1 8
-
 assay at Sus scrofa

IC50 Value

EC Number IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
3.1.1.1 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
3.1.1.1 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
3.1.1.1 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
3.1.1.1 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
3.1.1.1 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
3.1.1.1 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
3.1.1.1 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
3.1.1.1 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
3.1.1.1 0.0039
-
 pH 8.0, 25°C Sus scrofa ethyl 3-amino-5-(trifluoromethyl)-1,2,4-triazine-6-carboxylate
3.1.1.1 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
3.1.1.1 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
3.1.1.1 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
3.1.1.1 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
3.1.1.1 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
3.1.1.1 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
3.1.1.1 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
3.1.1.1 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
3.1.1.1 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
3.1.1.1 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
3.1.1.1 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
3.1.1.1 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