CCR6 Antagonist Compound Scaffold for Inflammatory Disease Therapy
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Solution Overview
Problem
There are no small molecule antagonists available for CCR6, which are crucial for treating inflammatory diseases such as inflammatory bowel disease (IBD), psoriasis, and other autoimmune disorders, limiting therapeutic options.
Innovation Solution
Development of a compound represented by formula (I) that acts as a CCR6 antagonist, including its racemate, stereoisomers, tautomers, N-oxides, and pharmaceutically acceptable salts, with specific substituents that exhibit good biological activity and pharmacokinetic properties.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Adaptability or versatility
If small molecule CCR6 antagonists are developed, then therapeutic options for inflammatory diseases are expanded, but currently no such compounds are available on the market
Solution Approach 1:
The patent segments the CCR6 antagonist development into specific chemical series and structures (formula I compounds with various R1-R6 substituents), creating multiple candidate compounds through systematic structural division and optimization
Solution Approach 2:
The patent systematically varies chemical parameters (substituents R1-R6, molecular weight, lipophilicity) to optimize CCR6 antagonistic activity and pharmacokinetic properties, transforming the unavailable CCR6 antagonist into a series of optimized small molecule compounds
2Reliability
If CCL20-CCR6 interaction is blocked to treat inflammatory diseases, then therapeutic efficacy is improved, but the complexity of identifying effective small molecule antagonists increases
Solution Approach 1:
The patent applies local quality by introducing specific substituent patterns at defined positions (R1-R6) on the core structure, where each position is optimized for specific interactions with CCR6, creating compounds with targeted binding affinity without excessive overall complexity
Solution Approach 2:
The patent creates a universal scaffold (formula I) that can accommodate multiple substituent variations while maintaining CCR6 antagonistic activity, allowing a single core structure to serve multiple therapeutic purposes across different inflammatory disease indications
Data Source
AI summary
A compound represented by formula (I), or a racemate, stereoisomer, tautomer, nitrogen oxide, or pharmaceutically acceptable salt thereof. As a CCR6 antagonist, the compound has good CCR6 antagonistic activity, and excellent pharmacokinetic and pharmacodynamic properties.