5-Methyl-3-(5-methylisoxazol-3-yl)cyclohex-2-enone

Abstract3D QSAR studies comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were carried out on 26 structurally diverse subcutaneous pentylenetetrazol (scPTZ) active enaminone analogues, previously synthesized in our laboratory. CoMFA and CoMSIA were employed to generate models to define the specific structural and electrostatic features essential for enhanced binding to the putative GABA receptor. The 3D QSAR models demonstrated a reliable ability to predict the CLog P of the active anticonvulsant enaminones, resulting in a q 2 of 0.558 for CoMFA, and a q 2 of 0.698 for CoMSIA. The outcomes of the contour maps for both models provide detailed insight for the structural design of novel enaminone derivatives as potential anticonvulsant agents.

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Enaminones 8: CoMFA and CoMSIA studies on some anticonvulsant enaminones

Jackson

Scott

Southerland

et al. 2009

Bioorganic & Medicinal Chemistry

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Exploration of experimental and theoretical properties of 5,5-dimethyl 3-amino-cyclohex-2-en-1-one (AMINE DIMEDONE) by DFT/TD-DFT with ethanol and DMSO as solvents and molecular docking studies

Fatima

Bhadoria

Srivastava

et al. 2021

Journal of Molecular Liquids

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2,5-Dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-enone

North

Wutoh

Odoom³

et al. 2011

Acta Cryst E

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Key indicators: single-crystal X-ray study; T = 123 K; mean (C-C) = 0.002 Å; disorder in main residue; R factor = 0.052; wR factor = 0.138; data-to-parameter ratio = 13.0.In the title compound, C 15 H 16 F 3 NO 2 , the dihedral angle between the benzene ring and the conjugated part of the cyclohexene ring is 60.00 (8) . The non-conjugated part of the cyclohexene ring and the trifluoromethyl group are both disordered over two sets of sites with occupancies of 0.835 (2) and 0.165 (2). In the crystal, molecules are linked into chains along [010] by intermolecular N-HÁ Á ÁO hydrogen bonds. Weak intermolecular C-HÁ Á ÁO interactions also occur. Related literature ExperimentalCrystal data

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5-Methyl-3-(5-methylisoxazol-3-yl)cyclohex-2-enone

Cited by 3 publications

References 4 publications

Enaminones 8: CoMFA and CoMSIA studies on some anticonvulsant enaminones

Enaminones 8: CoMFA and CoMSIA studies on some anticonvulsant enaminones

Exploration of experimental and theoretical properties of 5,5-dimethyl 3-amino-cyclohex-2-en-1-one (AMINE DIMEDONE) by DFT/TD-DFT with ethanol and DMSO as solvents and molecular docking studies

2,5-Dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-enone

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