CNS MPO library
The CNS MPO Library is the largest commercially available diversity set, specifically designed for Central Nervous System (CNS) drug discovery designed through employment of Multi-Parameter Optimization to enhance Blood-Brain Barrier (BBB) permeability. It comprises 28,284 compounds.
Key Characteristics of the CNS-Specific Small Molecule Library for Enhanced Drug Discovery
● Distinctive chemistry with significant intellectual property potential.
● CNS-focused Gentle Multi-Parameter Optimization (gMPO) strategy for selecting compounds with enhanced Blood-Brain Barrier permeability, including:
● Emphasis on molecules with Markush novelty.
● Application of modified MPO and pMPO systems.
● Specific desirability thresholds for physicochemical properties such as cLogP, cLogD7.4, hydrogen bond donors (HBD), and pKa.
● Customized lead-like desirability thresholds for molecular weight (MW) ranging from 280 to 400.
● Customized lead-like desirability thresholds for polar surface area (PSA) between 60 and 80.
● Unique diversity clustering approach.
● Restriction to only one hydrogen bond donor per compound.
● Limitation to no more than one strongly basic amine.
● Exclusion of free carboxylic acid functionality.
● Avoidance of undesirable chemical functionalities, including electrophilic groups, acid labile groups, toxicophoric groups, and Pan-Assay Interference Compounds (PAINS) structural fragments.
Key Characteristics of the CNS-Specific Small Molecule Library for Enhanced Drug Discovery
● Distinctive chemistry with significant intellectual property potential.
● CNS-focused Gentle Multi-Parameter Optimization (gMPO) strategy for selecting compounds with enhanced Blood-Brain Barrier permeability, including:
● Emphasis on molecules with Markush novelty.
● Application of modified MPO and pMPO systems.
● Specific desirability thresholds for physicochemical properties such as cLogP, cLogD7.4, hydrogen bond donors (HBD), and pKa.
● Customized lead-like desirability thresholds for molecular weight (MW) ranging from 280 to 400.
● Customized lead-like desirability thresholds for polar surface area (PSA) between 60 and 80.
● Unique diversity clustering approach.
● Restriction to only one hydrogen bond donor per compound.
● Limitation to no more than one strongly basic amine.
● Exclusion of free carboxylic acid functionality.
● Avoidance of undesirable chemical functionalities, including electrophilic groups, acid labile groups, toxicophoric groups, and Pan-Assay Interference Compounds (PAINS) structural fragments.