UkrOrgSynthesis - Screening Compounds

Screening compounds collection

Our collection of screening compounds includes about 1,500,000 off-shelf compounds and it is constantly increasing (4-5 thousands of novel compounds per month). The in-house manufacturing of our compounds determines their original and unique nature. Upon our customers' demand, we provide resynthesis of structures and their analogues in a short time.

Formatting:

The formatting is flexible. Compounds (dry powder and/or DMSO solution) can be supplied in any required format, from vials and shallow well/deep well plates to multiple split sets.

Sample weights normally available are 1 mg - 0.5 g, with greater or smaller quantities of products supplied by arrangement with the customer.

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Drug-like Collection

Library of 542 998 drug-like compounds was created from our Screening Collection by application of drug-like filters and structural filters, according to [1]. Undesired functional groups imparting increased toxicity to the compounds or highly reactive functional groups were matched by the structural filters and corresponding structures have been excluded from the set, as described in [2]. All ADME parameters were calculated using in-house software.

Filter	Range	Number of compounds passing this filter	%
Molecular weight	200 … 500	1,023,628	97
ClogP	-2 … 5	1,003,521	95
H-bond acceptors	0 … 10	1,029,655	98
H-bond donors	0 … 5	1,040,890	99
Lipinsky's Rule of 5		986,975	94
TPSA	0 …200	1,007,515	96
Rotating bonds	0 … 10	1,029,655	98
Veber's Rule		988,895	94
LogS	-6 … 0.5	722,255	69
Toxic/Reactive groups	absence	815,158	77
Total drug-like		542,998	51

1. N. Baurin, R. Baker, C. Richardson. Drug-like Annotation and Duplicate Analysis of a 23-Supplier Chemical Database Totalling 2,7 Million Compounds. J. Chem. Inf. Comput. Sci. 2004, 44, 643-651.
2. M. M. Olah, C. G. Bologa, T. I. Oprea. Strategies for Compound Selection. Cur. Drug Discovery Techn., 2004, 1, 211-220

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Exclusivity

The analysis of the libraries of screening compounds provided by 23 suppliers revealed high level of exclusivity of chemical structures synthesized by Ukrorgsynthesis. Comparison with collections of other suppliers shows that 61% of compounds from our collection are exclusive. This has been achieved due to our collaboration with a number of research groups in Ukrainian regions, implementation of in-house developed synthetic routes, know-how's and inventions, as well as the use of original and unique Building Blocks.