Analysis of Benzenoid Substitution Patterns in Small Molecule Active Pharmaceutical Ingredients

• Published in: Journal of medicinal chemistry Vol. 63; no. 22; pp. 13389 - 13396
• Main Authors: Nilova, Aleksandra, Campeau, Louis-Charles, Sherer, Edward C, Stuart, David R
• Format: Journal Article
• Language: English
• Published: United States 25.11.2020
• Subjects: Benzene Derivatives - analysis; Benzene Derivatives - chemistry; Chemistry, Pharmaceutical - methods; Chemistry, Pharmaceutical - trends; Databases, Factual - trends; Pharmaceutical Preparations - analysis; Pharmaceutical Preparations - chemistry

Previous analyses have revealed that benzenoid rings are prevalent scaffolds in active pharmaceutical ingredients (APIs). Here, we analyze the substitution patterns of benzenoid rings in small molecule APIs approved by the FDA through 2019 and show that only a few substitution patterns (1-, 1,2-, 1,...