ZINClick v.18: Expanding Chemical Space of 1,2,3-Triazoles

In the last years, we have investigated the click-chemical space covered by molecules containing the triazole ring and generated a database of 1,2,3-triazoles called ZINClick, starting from literature-reported alkynes and azides synthesizable in no more than three synthetic steps from commercially a...

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Veröffentlicht in:Journal of chemical information and modeling 2019-05, Vol.59 (5), p.1697-1702
Hauptverfasser: Levré, Doriana, Arcisto, Chiara, Mercalli, Valentina, Massarotti, Alberto
Format: Artikel
Sprache:eng
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Zusammenfassung:In the last years, we have investigated the click-chemical space covered by molecules containing the triazole ring and generated a database of 1,2,3-triazoles called ZINClick, starting from literature-reported alkynes and azides synthesizable in no more than three synthetic steps from commercially available products. This combinatorial database contains millions of 1,4-disubstituted 1,2,3-triazoles that are easily synthesizable. The library is regularly updated and can be freely downloaded from http://www.ZINClick.org. In this communication, the new implementation of ZINClick will be discussed as well as our new strategy for clustering the chemical space covered by 1,4-disubstituted 1,2,3-triazoles around their availability: from direct purchase to different degrees of synthetic feasibility of the compounds.
ISSN:1549-9596
1549-960X
DOI:10.1021/acs.jcim.8b00615