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BioDesign Libraries
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ASINEX's BioDesign Libraries
82279 compounds / 658 scaffolds

Learning from nature

Chemistry groups involved in drug discovery are continuing to devote their attention to the design of vastly improved compounds with an aim of improving success rates and providing novel molecules without development hurdles. Many different factors can be studied when the design of compounds is considered. At Asinex we believe that natural products offer a terrific source of biologically active molecules which provide many features that we are able to exploit for designing truly novel synthetic compounds.

Compounds present in plants, microbes and other organisms have a huge chemical diversity and inherent biological activity, which have been optimized through evolution to interact with proteins. Thus, close analogues of natural products have an increased likelihood of effective binding to other disease-relevant proteins - typical molecular targets in modern drug discovery.

The class of natural compounds known as alkaloids contains a large number of examples with diverse biological activities. Asinex has developed a concept of BioDesign which is based on incorporating the key structural features of known alkaloids (e.g. anabasine and epibatidine) into synthetically feasible medicinal chemistry scaffolds.

Most of the BioDesign scaffolds contain a combination of a medchem-privileged [2] saturated N-heterocycle (e.g. piperidine, pyrrolidine, morpholine and their homologues) with an aromatic counterpart connected in a fused or linked manner *. The library is characterized by a high content of molecules with increased Fsp3 [1] with the saturation coming from a scaffold backbone rather then peripheral substituents. Special attention was paid to the creation of C-C linkages between saturated and aromatic rings as this enabled the synthesis of compounds with increased novelty and improved physicochemical properties [3].

Each BioDesign scaffold contains several synthetic handles which can be exploited for scaffold decoration and optimization. The compounds have been generated from commercially available reagents and monomers via multi-step synthesis recorded in electronic protocols. Moreover, the BioDesign library is supported by a special collection of advanced intermediates and building blocks (Bio Building Blocks) available in multi-gram quantities. Additionally, the final compounds with MW<250 represent a very valuable source of unique fragment-like molecules which have been specifically refined and tested for solubility in aqueous media.

Library specifics
Releases: 2008-20010, 2011
Solubility: solubility data on 30% of compounds
Quality: min.purity of 90%, avg. of 95% (100% LC-MS, 25% NMR), stored as dry powder

For more information please contact ASINEX at:
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1. Lovering, F.; Bikker, J.; Humblet, C. Escape from Flatland: increasing saturation as an approach to improving clinical success. J. Med.Chem. 2009, 52, 6752-6756
2. Ritchie, T. al. The impact of aromatic ring count on compound developability: further insights by examining carbo- and hetero-aromatic and -aliphatic ring types. Drug Discovery Today 2011, 16, 164-171
3. Kombarov et al BioCores: identification of a drug/natural product-based privileged structural motif for small-molecule lead discovery Molecular Diversity, 2010, Volume 14, Number 1, 193-200

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