Structural studies on McN-5652-X,a high-affinity ligand for the serotonin transporter in mammalian brain |
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Authors: | Maryanoff Bruce E McComsey David F Dukor Rina K Nafie Laurence A Freedman Teresa B Cao Xiaolin Day Victor W |
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Institution: | Johnson & Johnson Pharmaceutical Research & Development, Spring House, PA 19477-0776, USA. bmaryano@prdus.jnj.com |
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Abstract: | McN-5652-X, (+)-1, is a potent, selective inhibitor of serotonin reuptake in mammalian brain. When radiolabeled with (11)C, it has served as a positron-emission tomography (PET) radiotracer for in vivo imaging of central serotonin transporters. We have determined the solid-state structures of (+)-1.HClO(4) and (+)-1.(+)-(2R,3R)-tartrate by single-crystal X-ray diffraction, thereby confirming the trans relative configuration (Chemical Abstracts Service rules of nomenclature) and the 6S,10bR absolute configuration for (+)-1. Results from a vibrational circular dichroism (VCD) study on (+)-1 in CDCl(3) are consistent with the 6S,10bR absolute configuration. |
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