Correlation between affinity toward adrenergic receptors and approximate electrostatic potentials of phenylethylamine derivatives. 1. Effects of the side chain
- 1 December 1982
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Medicinal Chemistry
- Vol. 25 (12) , 1413-1417
- https://doi.org/10.1021/jm00354a004
Abstract
The molecular electrostatic potential (VN) in the region of the N lone pair of a series of substituted propylamines is used in a correlation with the dissociation constants of parent phenylethylamine-type ligands obtained on .beta.-adrenoceptors. VN is a more effective index for quantitative structure-activity relationship studies than an optimal set of substituent constants used in additive, linear models. No significant correlation between the total electronic change on the N and the binding potencies was obtained in the examined series. Protonation energies of the propylamines were computed, but no meaningful correlation with the dissociation constants was obtained.This publication has 14 references indexed in Scilit:
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