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CNS Library

Library of novel small molecules with high CNS MPO scores

47 040 compounds

To create the CNS-targeted library that will enable discovery of new CNS drugs we employed versatile approaches, bearing in mind molecular properties and structural features preferable for BBB permeability.

We have carefully selected 47 040 diverse compounds with desirable CNS properties. All compounds are stored as dry materials and they can be acquired in diverse custom formats. Alternatively, we can promptly supply a copy of the pre-plated CNS Library having 45 440 compounds, that can be also made in a customized ready-to-screen formats. Using our CNS Library for hit discovery you receive multiple benefits allowing you to save on time and costs in lead generation:

  • Analogs and hit samples resupply from dry stock of over 2.6 M compounds.
  • Straightforward & low-cost synthesis of follow-up libraries through our REAL Database technology
  • Medicinal chemistry support enhanced with on-site broad ADME/T panel

You have also an option to screen the librray directly at Enamine. In this case we will be happy to offer you discount on library cost depending on the collaboration scope.

Most popular library formats available for immediate supply

Item
Catalog No.
Compounds
Plates
Amount
Format

Item

1

Catalog No.

CNS-47-Y-0

Compounds

47 040

Plates

147

Amount

Any suitable for 1 assay

Format

384-well microplates, 320 cpds per plate,
first two and last two columns empty

Item

2

Catalog No.

CNS-47-Z-10

Compounds

47 040

Plates

36

Amount

10 µL of 10 mM
DMSO stock solutions

Format

1536-well microplates, Echo Qualified,
1280 cmpds per plate, first four and last four columns empty

Item

3

Catalog No.

CNS-47-Y-25

Compounds

47 040

Plates

147

Amount

25 µL of 10 mM
DMSO solutions

Format

384-well microplates, 320 cpds per plate,
first two and last two columns empty

Library design

Overcoming the difficulty of delivering therapeutic agents to the specific CNS sites is one of the major challenges in discovery of new treatments of neurological disorders. The criteria for selection of CNS-active molecules which are able to penetrate blood-brain barrier (BBB) were low polar surface area (TPSA < 70 Å2 (median value 48 Å2), cf. 45 Å2 for the marketed CNS drugs), low degree of possible hydrogen bond formation (total number of hydrogen bond acceptors and donors are less than 8) and low ClogP values (average is 1.63). Further selection was driven by evaluation of CNS MPO desirability scores for each candidate compound.

The parameters for selection included:
CNS MPO4 (ClogP, ClogD, MW, TPSA, HBD, and pKa for most basic center)
MW ≤ 350 (median value 283, cf. 305 for the marketed CNS drugs),
ClogP ≤ 3.0 (mean value 1.63, cf. 2.8 for the marketed CNS drugs),
Amide groups ≤ 1, Hbond Donor ≤ 2, QProp CNS value > 0.

Parameter
Range
Parameter
Range

Parameter

MW

Range

170 ... 350

Parameter

RotBonds

Range

≤ 4

Parameter

ClogP

Range

-0.5 ... 3.0

Parameter

Aromatic rings

Range

1 ... 3

Parameter

Hb Donors

Range

≤ 2

Parameter

Fsp3

Range

0.15 ... 0.8

Parameter

TPSA

Range

≤ 70 Å2

Parameter

QPPCaco-2

Range

> 500

Parameter

Amide groups

Range

≤ 1

Parameter

Basic N

Range

≤ 2

Parameter

Total H-bonding

Range

< 8

Parameter

QPlogBB

Range

-1.0-0.8

Parameter

Carboxylic acids

Range

≤ 1

Parameter

CNS

Range

> 0

Parameter

CNS MPO

Range

≥ 4

Parameter

pKa_bs

Range

-1.5 ... 8.0

Key features

Modern CNS drug discovery notions suggest that conformational constraints and rigidity of the molecules are important structural features of CNS-active compounds. Our selection of CNS compounds was enriched with recently synthesized molecules having sp3-rich saturated ring cores of various architectures including spirocyclic (1,341 compounds, 14.5%), bridged and fused scaffolds (4,106 compounds, 44.5%).

Novelty

Compounds included into CNS focused Library were selected from all three screening collections - HTS, Advanced and Premium. Preference was given to the compounds synthesized within the last 4 years, based on innovative scaffolds and with use of advanced building blocks to enhance the novelty value of the library.

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