Polycyclic LSD1 Inhibitor Structure Optimization
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Solution Overview
Problem
Current LSD1 inhibitors have limitations such as a narrow therapeutic window due to poor activity, making them unsuitable for effective treatment of LSD1-related diseases, and there is a need for a compound with high activity and superior druggability.
Innovation Solution
A novel compound of formula (I) is developed, which includes various ring structures and substituents, allowing for high activity and improved druggability as an LSD1 inhibitor, potentially enhancing therapeutic efficacy.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Reliability
If existing LSD1 inhibitors are used, then LSD1-related diseases can be treated, but the therapeutic window is narrow due to poor activity
Solution Approach 1:
The patent applies parameter changes by modifying the chemical structure of LSD1 inhibitors through systematic variations in ring structures (aryl, heteroaryl, cycloalkyl, heterocycloalkyl), substitution patterns, and molecular configurations to optimize binding affinity and selectivity, thereby improving therapeutic efficacy while expanding the therapeutic window
Solution Approach 2:
The patent employs composite material principles by creating complex polycyclic compound structures that combine multiple ring systems and functional groups, resulting in inhibitors with enhanced potency and improved pharmacological properties that address both efficacy and safety concerns
2Reliability
If existing LSD1 inhibitors are used, then some therapeutic effect can be achieved, but activity is poor and druggability is limited
Solution Approach 1:
The patent systematically varies key structural parameters including ring size, heteroatom composition, substitution types and positions, and molecular rigidity to enhance both inhibitory activity and druggability properties such as solubility, permeability, and metabolic stability
Solution Approach 2:
The patent introduces dynamic elements through flexible linkers and rotatable bonds in the molecular structure, allowing the inhibitor to adopt multiple conformations that facilitate binding to the LSD1 active site while maintaining synthetic accessibility and drug-like properties
Data Source
AI summary
Provided are a compound represented by general formula (I), or a tautomer, mesomer, racemate, enantiomer, diastereomer or mixture thereof, a deuterium isotopic derivative, pharmaceutically acceptable hydrate, solvate, salt, or eutectic thereof, a pharmaceutical composition thereof, and an application thereof in preparing a medicament for lysine specific demethylase 1 inhibitor-related diseases.