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CNS MPO library 28000

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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.
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