Nilsson, Jonas W.; Kvarnstroem, Ingemar; Musil, Djordje; Nilsson, Ingemar; Samulesson, Bertil published the artcile< Synthesis and SAR of Thrombin Inhibitors Incorporating a Novel 4-Amino-Morpholinone Scaffold: Analysis of X-ray Crystal Structure of Enzyme Inhibitor Complex>, Quality Control of 617-55-0, the main research area is amino morpholinone scaffold preparation thrombin inhibition crystal; structure activity relationship amino morpholinone scaffold thrombin inhibitor.
A 4-amino-2-carboxymethyl-3-morpholinone structural motif derived from malic acid has been used to mimic D-Phe-Pro in the thrombin inhibiting tripeptide D-Phe-Pro-Arg. The arginine in D-Phe-Pro-Arg was replaced by the more rigid P1 truncated p-amidinobenzylamine (Pab). These new thrombin inhibitors were used to probe the inhibitor binding site of α-thrombin. The best candidate in this series of thrombin inhibitors exhibits an in vitro IC50 of 0.130 μM. Interestingly, the stereochem. of the 4-amino-2-carboxymethyl-3-morpholinone motif is reversed for the most active compounds compared to that of a previously reported 2-carboxymethyl-3-morpholinone series. The X-ray crystal structure of the lead inhibitor cocrystd. with α-thrombin is discussed.
Journal of Medicinal Chemistry published new progress about Crystal structure. 617-55-0 belongs to class esters-buliding-blocks, and the molecular formula is C6H10O5, Quality Control of 617-55-0.
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