Molecular structures of quinuclidinic neurokinin antagonists: 2-(2-Phenylbenzylidene)-3-(2-X-benzylamino) derivatives |
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Authors: | Antonello Santini Ettore Benedetti Carlo Pedone Giuseppe Caliendo Vincenzo Santagada Paolo Grieco Elisa Perissutti |
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Affiliation: | (1) Dipartimento di Scienza degli Alimenti, Universita' di Napoli Federico II, Portici, Napoli, Italia;(2) Centro di Biocristallografia del C.N.R., CIRPEB e Dipartimento di Chimica, Università di Napoli Federico II, via D. Montesano, 49, 80131 Napoli, Italia;(3) Dipartimento di Chimica Farmaceutica e Tossicologica, Università di Napoli Federico II, Napoli, Italia |
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Abstract: | The solid-state molecular conformations and crystal structures of three analogues of the CP-96,345 molecule, an important nonpeptidic SP antagonist, namely the (±)-2-(3-phenylbenzilidene)-3-(2-benzylamino) quinuclidine, theo-chloro- and theo-methoxy-derivatives, have been determined by X-ray diffusion analyses and refined to finalR values of 0.055, 0.045, and 0.056, respectively. All three molecules in the solid state show the same disposition of the substituents of the double bond and differences in the conformation mainly caused by the need of releasing intramolecular strains and/or nonbonded interactions. The observed molecular structures are compared to the reported solid-state structure of the CP-96,345 and correlated to the biological activity as NK antagonists. |
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Keywords: | X-ray structure solid-state conformation quinuclidine neurokinins antagonist |
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