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PPI Helix Turn 3D-Mimetics Library

74,000 Compounds

Protein–protein interactions (PPIs) play a central role in many cellular processes and are involved in numerous pathways, including different stages of cancer development, host–pathogen interactions, and other diseases. With a recently estimated number of 300,000 in humans, the possibilities for therapeutic intervention are significantly larger compared to ‘classical’ drug targets.
PPIs are the most screened target class in high-throughput screening (HTS) now.
Scaffold/molecule saturation may benefit:
Better diversity;
Complexity;
Access to greater chemical space;
Improved phys-chem parameters (logP; PSA; water solubility etc.);
Better opportunity to reduce scaffold MW;
Better opportunity for further scaffold modification;
Natural product-likeness;
Better affinity to target proteins
Greater selectivity;
Easy access to IP-clean field.

This inspired us to create new subset of our PPI-focused library, namely Helix/Turn 3D-mimetics Library. The library has been designed on selected sp3-enriched scaffolds from our DOS chemistry and populated with members that are able to mimic α-helices and β-turns as key recognition elements of protein secondary structure.
The following requirements were used for preferable scaffolds selection:
sp3 – enriched (Fsp3 ≥ 0.4) to ensure their complexity and therefore 3D-diversity;
Contain at least 2, preferably more points of diversification with an opportunity to introduce structural elements of recognition such as side chains of proteinogenic amino acids, preferably with high helix propensity (e.g. iso-propyl-, iso-butyl-, benzyl-, carboxyl-, aminoalkyl-, hydroxyalkyl- carboxamide groups, imidazole, indole rings etc.) on each of them;
Contain moieties of “privileged structures” such as piperazines, piperidines (including 3- or 4-amines, carboxamides etc.), pyrrolidines (including 3- amines, carboxamides etc.), (benz)-1.4-diazepines, prolines (including unusual) and others;
Contain moieties of naturally occurring compounds;
Lipophilitciy / hydrophilicity balanced;
Conformationally constrained (e.g. spiro- and bridged heterocyclic systems).

Medicinal and Computational Chemistry Dept., ChemDiv, Inc.
12760 High Bluff Dr, San Diego, CA, 92130
Phone: + 1 916 234 0888
Fax: +1 858 794 4931
Email: ChemDiv@chemdiv.com

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