Chemical Structure-Related Drug-Like Criteria of Global Approved Drugs

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Fei MaoJian Li

Abstract

The chemical structure of a drug determines its physicochemical properties, further determines its ADME/Tox properties, and ultimately affects its pharmacological activity. Medicinal chemists can regulate the pharmacological activity of drug molecules by modifying their structure. Ring systems and functional groups are important components of a drug. The proportion of non-hydrocarbon atoms among non-hydrogen atoms reflects the heavy atoms proportion of a drug. The three factors have considerable potential for the assessment of the drug-like properties of organic molecules. However, to the best of our knowledge, there have been no studies to systematically analyze the simultaneous effects of the number of aromatic and non-aromatic rings, the number of some special functional groups and the proportion of heavy atoms on the drug-like properties of an organic molecule. To this end, the numbers of aromatic and non-aromatic rings, the numbers of some special functional groups and the heavy atoms proportion of 6891 global approved small drugs have been comprehensively analyzed. We first uncovered three important structure-related criteria closely related to drug-likeness, namely: (1) the best numbers of aromatic and non-aromatic rings...Continue Reading

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Citations

Sep 13, 2016·Chemical Research in Toxicology·Judy L Bolton, Tareisha Dunlap
Feb 18, 2017·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Shu-Feng Zhou, Wei-Zhu Zhong
Apr 30, 2021·Molecular Pharmaceutics·Mohammad Sharifian Gh
Aug 2, 2017·ACS Chemical Neuroscience·J Matthew MeinigThomas S Scanlan
Apr 6, 2018·Journal of Medicinal Chemistry·Robert J Young, Paul D Leeson
Nov 16, 2021·The Journal of Organic Chemistry·Amanda W DombrowskiYing Wang

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