Abstract
N-acylated ureas and thioureas based on hydroxy- and methoxybenzoic acids were synthesized using the Schotten-Baumann reaction in two stages without isolating the intermediate acyl chloride (one-pot multicomponent synthesis) under optimal conditions. The structure of the obtained compounds was confirmed by 1H and 13C NMR spectroscopy. The spectrum of biological activity of the compounds was estimated using the PASS (Predictor of Activity Spectra for Substance) program. Using the ChemAxon online platform, theoretical calculations of descriptor values such as hydrophilic-lipophilic balance (LogP, LogD), pKa, CNS MPO multiparameter, and activity against the hERG gene were performed. It was found that most of the synthesized substances are hydrophilic and safe, i.e. they will not have a negative effect on cardiac activity and are likely to become prodrugs for the treatment of CNS diseases. The results of studies using PASS Online indicate that the synthesized new N-acyl ureas and N-acyl thioureas based on hydroxy- and methoxybenzoic acids combine various types of potential biological activity and may prove to be interesting promising structures for conducting experimental screening of the considered types of biological activity
Published Version
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