Asinex CNS Macrocycles Library
Several CNS multi-parameter scoring approaches have been reported: CNS-MPO, CNS-MPO V.2, CNS-TEMPO, which suggesting an algorithm to predict CNS-ike properties of new chemical entities. We have applied these scoring algorithms to select macrocycles satisfying multiple cut-offs and structural desirability criteria. The resulting set consists of 1,122 macrocyclic compounds with CNS-MPO > 4, CNS-MPO.v2 > 4, and CNS-TEMPO < 4 for CNS-related drug discovery and research.
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• A unique collection of 1,122 highly CNS-like diverse molecules.
• Compatible with MW<500, cLogP=2.6-4.5, TPSA= 40-100Å, pKa=8, number of basic N<=1, rotatable bonds:1-4, aromatic rings:1-2, number of H-acceptors:2-3, number of H-donors<=1.
• Carbon/Heteroatom ratio:2.1-4.5.
• Databases and compounds are provided by Asinex.