Comparison Between X‐Ray Crystallographic Data and Physicochemical Parameters with Respect to Their Information about the Calcium Channel Antagonist Activity of 4‐Phenyl‐1,4‐dihydropyridines

Abstract

Abstract Triggle et al. [1] investigated a number of 4‐phenyl‐1,4‐dihydropyridines with respect to their X‐ray structure and the relation between a selection of six X‐ray variables and the calcium channel antagonist activity. We here extend their structure‐activity relation to include all fourteen X‐ray data given in ref. [1]. In addition, we develop an alternative QSAR based on a conventional physicochemical parametrization of the phenyl ring. A PLS model based on the physicochemical data separates active from inactive compounds, in contrast to the model based on the X‐ray data. Both PLS models with physicochemical data and with X‐ray data adequately predict the quantitative variation in activity for the active compounds.