CNS MPO Library

Diseases of the Central Nervous System (CNS), such as Epilepsy, Depression, Addiction, Schizophrenia and Neurodegenerative disorders represent a large area of unmet medical need.
Drug discovery within CNS area has specific and unique demands for
physicochemical and structural properties of compounds:
Must permeate the blood-brain barrier (BBB)
Should be less polar, smaller and more rigid than non-CNS molecules
Have strong constraints on the number and/or type of functional groups
(carboxylic acids, basic amines, hydrogen bond donors)

CNS MPO Library

CNS MPO Library – largest commercially available diversity set specifically designed for Central Nervous System (CNS) drug discovery via Multi-Parameter Optimization for improved BBB-permeability. Unique chemistry with strong IP potential.
CNS gentle Multi-Parameter Optimization (gMPO) for selecting BBB-permeable compounds it is:
Focus on Markush novelty molecules
Use of modified MPO and pMPO systems
Desirability thresholds for clogP, clogD7 _4 , HBD, pKa
Custom lead-like desirability thresholds for MW 280-400
Custom lead-like desirability thresholds for PSA 60-80
Custom diversity clustering
No more than one hydrogen bond donor.
No more than one strongly basic amine.
No free carboxylic acid functionality.
No undesirable chemical functionalities, such as electrophilic groups, acid labile groups, toxicophoric groups, PAINS structural fragments

30,000 Compounds

Medicinal and Computational Chemistry Dept., ChemDiv, Inc., 6605 Nancy Ridge Drive, San Diego, CA 92121 USA, Service: +1 877 ChemDiv, Tel: +1 858-794-4860, Fax: +1 858-794-4931, Email:

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