ADMET-Tox; Hirshfeld surface; monoclinic space; X-ray diffraction; β-enaminoester; Chemistry (all); Environmental Chemistry; Process Chemistry and Technology
Abstract :
[en] The title compound 3-(2,4,6-timethyl-phenylamino)-but-2-enoate was obtained by condensation reaction of ethyl acetoacetate and 2,4,6-trimethyl-phenylamine. X-ray structural analysis identified the structure of the synthetized β-enaminoester, NMR spectroscopy complemented it, and the structure stabilized by intramolecular interactions. The intermolecular contacts were further analysed by the mapping of contacts descriptors dnorm, de, di, the shape-by-Shape index and surface property by electrostatic potential mapped on the Hirshfeld surface (HS). Data from density functional theory (DFT) was compared to experimental results for this process. Global reactivity factors such electronegativity, chemical hardness, potential, and softness were calculated using DFT. The effects of the molecular environment were accessed by analysing the electrostatic potentials surface mapped over the HS and the 3D-topology of energy frameworks. As a potential bioactive molecule, the physicochemical and ADME-Tox predictions were performed suggesting that compound 3 could be considered as promising drug candidate.
Etse, Koffi Senam ; Université de Liège - ULiège > Unités de recherche interfacultaires > Centre Interdisciplinaire de Recherche sur le Médicament (CIRM)
Guillermo, Zaragoza Verez ; X-Ray Diffraction Unit, RIAIDT, University of Santiago de Compostela, Santiago de Compostela, Spain
Touzani, Rachid; Applied Chemistry and Environment Laboratory, University of Mohamed 1, Oujda, Morocco
Moliterni, Anna; Institute of Crystallography, Bari, Italy
Tounsi, Abdessamad ; Environmental, Ecological, and Agro-Industrial Engineering Laboratory, Sultan Moulay Slimane University, Beni-mellal, Morocco
Harrad, Mohamed Anouar ; Environmental, Ecological, and Agro-Industrial Engineering Laboratory, Sultan Moulay Slimane University, Beni-mellal, Morocco ; Regional center for Education training and formation, CRMEF, Marrakech-Safi, Morocco
Language :
English
Title :
SYNTHESIS, CHARACTERIZATION, HIRSHFELD AND ADMET ESTIMATION STUDIES OF NOVEL 3-(2,4,6-TRIMETHYL-PHENYLAMINO)-BUT-2-ENOATE
Publication date :
2024
Journal title :
Chemistry Journal of Moldova
ISSN :
1857-1727
eISSN :
2345-1688
Publisher :
Institute of Chemistry, Academy of Sciences of Moldova
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