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1 article(s) from Radchenko, Dmytro S

Generation of multimillion chemical space based on the parallel Groebke–Blackburn–Bienaymé reaction

Evgen V. Govor,
Vasyl Naumchyk,
Ihor Nestorak,
Dmytro S. Radchenko,
Dmytro Dudenko,
Yurii S. Moroz,
Olexiy D. Kachkovsky and
Oleksandr O. Grygorenko

Beilstein J. Org. Chem. 2024, 20, 1604–1613, doi:10.3762/bjoc.20.143

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Scheme 1: Groebke–Blackburn–Bienaymé (GBB) reaction.

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Figure 1: Marketed drugs comprising imidazo[1,2-a]azine scaffolds.

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Figure 2: Yields of library members 4 synthesized using both Sc(OTf)₃ and TsOH as the catalysts.

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Figure 3: Amino heterocycles 1{1–27} demonstrating poor performance in the parallel GBB reaction.

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Figure 4: (Hetero)aromatic aldehydes 2{1–6} illustrating electronic and steric effects on the parallel GBB re...

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Scheme 2: A) Parallel GBB reaction and B) examples of library members 4 obtained (relative configurations are...

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Figure 5: Physicochemical properties of the chemical space of 271 Mln. members obtained by virtual GBB reacti...

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Figure 6: Distribution of maximal values among pairwise-calculated Tanimoto similarities T (MFP2 fingerprints ...

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Figure 7: t-Distributed stochastic neighbor embedding (t-SNE) comparative analysis of 50,000 randomly selecte...

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Figure 8: Some biologically active representatives of the generated GBB chemical space found in the ChEMBL da...

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Published 16 Jul 2024

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