Search results for "Propanamide"
showing 10 items of 21 documents
Synthesis, physicochemical characterization, cytotoxicity, antimicrobial, anti-inflammatory and psychotropic activity of new N-[1,3-(benzo)thiazol-2-…
2012
Abstract A series of new N-[(benzo)thiazol-2-yl]-2/3-[3,4-dihydroisoquinolin-2(1H)-yl]ethan/propanamide derivatives was synthesized and characterized by 1H, 13C NMR and IR spectroscopy and mass-spectrometry. A single crystal X-ray study of N-(1,3-benzothiazol-2-yl)-2-[3,4-dihydroisoquinolin-2(1H)-yl]ethanamide is reported to determine its conformational feature. The investigated compounds were found to be active in psychotropic in vivo, anti-inflammatory in vivo and cytotoxicity in vitro screening. They possess marked sedative action, reveal high anti-inflammatory activity, have selective cytotoxic effects and NO-induction ability concerning tumour cell lines. Some of the compounds synthesi…
Immunoproteasome and Non-Covalent Inhibition: Exploration by Advanced Molecular Dynamics and Docking Methods
2021
The selective inhibition of immunoproteasome is a valuable strategy to treat autoimmune, inflammatory diseases, and hematologic malignancies. Recently, a new series of amide derivatives as non-covalent inhibitors of the β1i subunit with Ki values in the low/submicromolar ranges have been identified. Here, we investigated the binding mechanism of the most potent and selective inhibitor, N-benzyl-2-(2-oxopyridin-1(2H)-yl)propanamide (1), to elucidate the steps from the ligand entrance into the binding pocket to the ligand-induced conformational changes. We carried out a total of 400 ns of MD-binding analyses, followed by 200 ns of plain MD. The trajectories clustering allowed identifying thre…
N-[2-(2,2-Dimethylpropanamido)pyrimidin-4-yl]-2,2-dimethylpropanamide n-hexane 0.25-solvate hemihydrate
2013
The asymmetric unit of the title compound, C14H22N4O2·0.25C6H14·0.5H2O, contains two independent molecules of 2,4-bis(pivaloylamino)pyrimidine (M) with similar conformations, one water molecule and one-halfn-hexane solvent molecule situated on an inversion center. In one independentMmolecule, one of the twotert-butyl groups is rotationally disordered between two orientations in a 3:2 ratio. Then-hexane solvent molecule is disordered between two conformations in the same ratio. The water molecule bridges two independentMmoleculesviaO—H...O, N—H...O and O—H...N hydrogen bonds into a 2M·H2O unit, and these units are further linked by N—H...N hydrogen bonds into chains running in the [010] dire…
2-Methyl-N-(pyrazin-2-yl)propanamide–1,2,4,5-tetrafluoro-3,6-diiodobenzene (2/1)
2016
In the title compound, C8H11N3O·0.5C6F4I2, molecules ofiPr-substituted pyrazine are co-crystallized with 1,4-diiodo-2,3,5,6-tetrafluorobenzene. The complete molecule of 1,4-diiodo-2,3,5,6-tetrafluorobenzene is generated by an inversion centre at the middle of the aromatic ring. Both molecules have normal geometry and theiPr acylamine group is disordered over two sets of sites with an occupancy ratio of 0.51:0.49. In the crystal, the components are linked by I...N halogen bonds [2.830 (2) Å] and C—H...F interactions are observed.
N-[2-(2,2-Dimethylpropanamido)- pyrimidin-4-yl]-2,2-dimethyl- propanamide n-hexane 0.25-solvate hemihydrate
2013
The asymmetric unit of the title compound, C₁₄H₂₂N₄O₂·0.25C₆H₁₄·0.5H₂O, contains two independent molecules of 2,4-bis(pivaloylamino)pyrimidine (M) with similar conformations, one water molecule and one-half n-hexane solvent molecule situated on an inversion center. In one independent M molecule, one of the two tert-butyl groups is rotationally disordered between two orientations in a 3:2 ratio. The n-hexane solvent molecule is disordered between two conformations in the same ratio. The water molecule bridges two independent M molecules via O-H...O, N-H...O and O-H...N hydrogen bonds into a 2M·H₂O unit, and these units are further linked by N-H...N hydrogen bonds into chains running in the […
CCDC 854391: Experimental Crystal Structure Determination
2012
Related Article: B.Os'mialowski, E.Kolehmainen, R.Dobosz, R.Gawinecki, R.Kauppinen, A.Valkonen, J.Koivukorpi, K.Rissanen|2010|J.Phys.Chem.A|114|10421|doi:10.1021/jp1063116
CCDC 854389: Experimental Crystal Structure Determination
2012
Related Article: B.Os'mialowski, E.Kolehmainen, R.Dobosz, R.Gawinecki, R.Kauppinen, A.Valkonen, J.Koivukorpi, K.Rissanen|2010|J.Phys.Chem.A|114|10421|doi:10.1021/jp1063116
CCDC 854387: Experimental Crystal Structure Determination
2012
Related Article: B.Os'mialowski, E.Kolehmainen, R.Dobosz, R.Gawinecki, R.Kauppinen, A.Valkonen, J.Koivukorpi, K.Rissanen|2010|J.Phys.Chem.A|114|10421|doi:10.1021/jp1063116
CCDC 957918: Experimental Crystal Structure Determination
2013
Related Article: Borys Ośmiałowski, Erkki Kolehmainen, Krzysztof Ejsmont, Satu Ikonen, Arto Valkonen, Kari Rissanen, Nonappa|2013|J.Mol.Struct.|1054|157|doi:10.1016/j.molstruc.2013.09.047
CCDC 854388: Experimental Crystal Structure Determination
2012
Related Article: B.Os'mialowski, E.Kolehmainen, R.Dobosz, R.Gawinecki, R.Kauppinen, A.Valkonen, J.Koivukorpi, K.Rissanen|2010|J.Phys.Chem.A|114|10421|doi:10.1021/jp1063116