Crystal structure, hirshfeld surface analysis and dft studies of 5-(adamantan-1-yl)-3-[(4-chlorobenzyl)sulfanyl]-4-methyl-4h-1,2,4-triazole, a potential 11β-hsd1 inhibitor

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Joubert_crystal_structure_hirshfeld_2019.pdf (1.65 MB)

Date

2019

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Scientific Reports

Abstract

5-(Adamantan-1-yl)-3-[(4-chlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole (4) was identified as a potential 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1) inhibitor and this paper describes the in-depth structural analysis thereof. Compound 4 was synthesized in a 92% yield and its 3D-structure confirmed by single-crystal X-ray diffraction.

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crystal X-ray, 11β-hydroxysteroid dehydrogenase, adamantyl moiety, molecules, drugs

Citation

Al-Wahaibi, L.H., Joubert, J., Blacque, O. et al. Crystal structure, Hirshfeld surface analysis and DFT studies of 5-(adamantan-1-yl)-3-[(4-chlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole, a potential 11β-HSD1 inhibitor. Sci Rep 9, 19745 (2019). https://doi.org/10.1038/s41598-019-56331-z

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http://hdl.handle.net/10566/8227

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Research Articles (Chemistry)