Thiocarbamoylimidates as Precursors of New 5-Amino-1,2,4-Triazole and Oxadiazole Derivatives In Silico Prediction of Absorption, Distribution, Metabolism, and Excretion Parameters.
Oumaima Gatri, Thierry Roisnel, Marie Cordier, Vincent Dorcet, Mohamed Lotfi Efrit, Cédric Fischmeister
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Abstract
A series of 23 heterocyclic derivatives incorporating 1,2,4-triazole and oxadiazole motifs are synthesized via cyclization of thiocarbamoylimidates with hydrazine salts. Reaction parameters including solvent, base, and temperature are systematically optimized and very good results are obtained in the environmentally friendly reaction media composed of water and ethanol, under mild conditions of temperature (40 °C). The reaction is very versatile and allows for the introduction of a wide variety of functional groups. All the new compounds are submitted to in silico evaluation of their drug potential using the SWISS-ADME tool. Several compounds of both families did not violate any drug likeness rules, making them potential candidates for further evaluation of their biological activity and structural optimization.
期刊介绍：
ChemPlusChem is a peer-reviewed, general chemistry journal that brings readers the very best in multidisciplinary research centering on chemistry. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies.
Fully comprehensive in its scope, ChemPlusChem publishes articles covering new results from at least two different aspects (subfields) of chemistry or one of chemistry and one of another scientific discipline (one chemistry topic plus another one, hence the title ChemPlusChem). All suitable submissions undergo balanced peer review by experts in the field to ensure the highest quality, originality, relevance, significance, and validity.
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