Triazine Macrocycle Libraries: Synthesis, logD Prediction, and a Surprisingly Hydrophobic, Membrane-Permeable Diamine
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GA Stokes, CJ Patterson-Gardner…
ACS Medicinal …, 2025
ACS Publications
A library of triazine macrocycles was obtained to evaluate strategies for predicting lipophilicity using additive algorithms. Two synthetic routes were examined. While both were successful, one proved amenable to solution-phase library synthesis. The octanol–water partition coefficients (logP) were measured using reverse-phase HPLC at pH 10. When experimental and computed values (AlogP) are compared, a linear correlation is observed. That is, while additive algorithms underestimate hydrophobicity by a factor of 100, a simple …
