Search results for "Propanamide"
showing 10 items of 21 documents
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 1561793: Experimental Crystal Structure Determination
2017
Related Article: Tile Gieshoff, Anton Kehl, Dieter Schollmeyer, Kevin D. Moeller, Siegfried R. Waldvogel|2017|J.Am.Chem.Soc.|139|12317|doi:10.1021/jacs.7b07488
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…
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…
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 854390: 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 860536: Experimental Crystal Structure Determination
2013
Related Article: R.Perez-Ruiz, J.A.Saez, L.R.Domingo, M.C.Jimenez, M.A.Miranda|2012|Org.Biomol.Chem.|10|7928|doi:10.1039/c2ob26528a
CCDC 860535: Experimental Crystal Structure Determination
2013
Related Article: R.Perez-Ruiz, J.A.Saez, L.R.Domingo, M.C.Jimenez, M.A.Miranda|2012|Org.Biomol.Chem.|10|7928|doi:10.1039/c2ob26528a
CCDC 841778: Experimental Crystal Structure Determination
2020
Related Article: B.Osmialowski,E.Kolehmainen,S.Ikonen|2013|Struct.Chem.|24|2203|doi:10.1007/s11224-013-0283-4