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    NOVEL ANDROGENS
    3.
    发明申请
    NOVEL ANDROGENS 审中-公开
    新世界

    公开(公告)号：US20110009428A1

    公开(公告)日：2011-01-13

    申请号：US12887607

    申请日：2010-09-22

    申请人： Jaap Van Der Louw ,  Neeltje Miranda Teerhuis ,  Johannes Petrus Maria Lommerse ,  Herman Thijs Stock ,  Pedro Harold Han Hermkens

    发明人： Jaap Van Der Louw ,  Neeltje Miranda Teerhuis ,  Johannes Petrus Maria Lommerse ,  Herman Thijs Stock ,  Pedro Harold Han Hermkens

    IPC分类号： A61K31/506 ,  C07D209/30 ,  A61K31/4045 ,  C07D401/02 ,  A61K31/4439 ,  C07D403/02 ,  C07D413/02 ,  A61K31/422 ,  A61K31/42 ,  C07D417/02 ,  A61K31/427 ,  A61P19/10

    CPC分类号： C07D209/40 ,  C07D209/30 ,  C07D401/04 ,  C07D401/06 ,  C07D401/12 ,  C07D403/04 ,  C07D403/06 ,  C07D405/04 ,  C07D405/06 ,  C07D413/04 ,  C07D413/06 ,  C07D417/06

    摘要： The compounds of the subject invention have a structure according to formula I: wherein X is S or SO2; R1 is (1C-6C)alkyl, (3C-6C)alkenyl, or (3C-6C)alkynyl, each optionally substituted with (3C-6C)cycloalkyl, OH, OC(O)(1C-4C)alkyl, (1C-4C)alkoxy, halogen, cyano, formyl, C(O)(1C-4C)alkyl, CO2H, CO2(1C-4C)alkyl, C(O)NR5R6, S(O)(1C-4C)alkyl or S(O)2(1C-4C)alkyl; R2 is hydrogen, (1C-4C)alkyl or C(O)(1C-4C)alkyl; R3 is a phenyl group optionally substituted with (1C-4C)alkyl, (1C-4C)fluoroalkyl, (1C-4C)alkoxy, (1C-4C)fluoroalkoxy, halogen, cyano or nitro; or R3 is a 5- or 6-membered aromatic heterocyclic ring structure optionally substituted with (1C-4C)alkyl, (1C-4C)fluoroalkyl, (1C-4C)alkoxy, halogen or cyano; R4 is a phenyl group or an aromatic 6-membered heterocycle, substituted at the ortho position with 1-hydroxy(1C-4C)alkyl, (1C-4C)alkoxy, C(O)(1C-4C)alkyl, CO2(1C-4C)alkyl, C(O)NH2, cyano, nitro, or CH═NOR7, and optionally further substituted with (1C-2C)alkyl, (1C-2C)fluoroalkyl or halogen; or R4 is 2-pyridyl optionally substituted with (1C-2C)alkyl, (1C-2C)fluoroalkyl or halogen; R5 and R6 are independently hydrogen or (1C-4C)alkyl; R7 is hydrogen or C(O)(1C-4C)alkyl; R8, R9, R10 are independently hydrogen, (1C-2C)alkyl, fluoro or chloro; or a salt or hydrate form thereof.

    摘要翻译： 本发明的化合物具有式I的结构：其中X是S或SO 2; R1为（1C-6C）烷基，（3C-6C）烯基或（3C-6C）炔基，各自任选被（3C-6C）环烷基取代，OH，OC（O） （C 1-4）烷基，C（O）（C 1 -C 4）烷基，CO 2 H，CO 2（1C-4C）烷基，C（O）NR 5 R 6，S（O） （O）2（1C-4C）烷基; R2是氢，（1C-4C）烷基或C（O）（1C-4C）烷基; （1C-4C）烷基，（1C-4C）氟烷基，（1C-4C）烷氧基，（1C-4C）氟烷氧基，卤素，氰基或硝基取代的苯基; 或者R 3是任选被（1C-4C）烷基，（1C-4C）氟烷基，（1C-4C）烷氧基，卤素或氰基取代的5-或6-元芳族杂环结构; R4是在邻位被1-羟基（1C-4C）烷基，（1C-4C）烷氧基，C（O）（1C-4C）烷基，CO 2（1C）取代的苯基或芳香族6-元杂环 -4C）烷基，C（O）NH 2，氰基，硝基或CH = NOOR 7，并任选进一步被（1C-2C）烷基，（1C-2C）氟烷基或卤素取代; 或R 4是任选被（1C-2C）烷基，（1C-2C）氟烷基或卤素取代的2-吡啶基; R5和R6独立地是氢或（1C-4C）烷基; R7是氢或C（O）（1C-4C）烷基; R8，R9，R10独立地为氢，（1C-2C）烷基，氟或氯; 或其盐或水合物形式。

    SYSTEM AND METHOD TO IDENTIFY THE METABOLITES OF A DRUG
    4.
    发明申请
    SYSTEM AND METHOD TO IDENTIFY THE METABOLITES OF A DRUG 审中-公开
    识别药物代谢物的系统和方法

    公开(公告)号：US20080120041A1

    公开(公告)日：2008-05-22

    申请号：US11938418

    申请日：2007-11-12

    申请人： Lars-Olaf Ridder ,  Markus Wagener ,  Johannes Petrus Maria Lommerse

    发明人： Lars-Olaf Ridder ,  Markus Wagener ,  Johannes Petrus Maria Lommerse

    IPC分类号： G06F19/00

    CPC分类号： G16C20/10 ,  G16B5/00 ,  G16C20/20

    摘要： The invention provides for a method for predicting potential metabolites for a compound, comprising the steps of receiving a target compound from a user applying a set of optimized reaction rules to said target compound to generate a list of potential metabolites and calculating a probability score for each product compound on said list of potential metabolites. The reaction set is optimized by starting from a starting set of reaction rules and replacing at least one reaction rule for a reaction center in said starting set of reaction rules by one, or preferably two or more new rules, which are defined to apply to a reaction of said reaction center, but now specifying or differentiating based on the structural environments of said reaction center, if at least one of said new rules has a higher probability score than the replaced reaction rule when the starting set of reaction rules and the optimized set of reaction rules are both tested with a database of known metabolites of compounds.

    摘要翻译： 本发明提供了一种用于预测化合物的潜在代谢物的方法，包括以下步骤：从使用者接收目标化合物，将一组优化的反应规则应用于所述目标化合物以产生潜在代谢物的列表，并计算每个 产物化合物列在可能的代谢物列表上。 反应集合通过从起始的反应规则集合开始并且将所述起始反应规则中的反应中心的至少一个反应规则替换为一个或优选两个或更多个新规则来进行优化，所述新规则被定义为适用于 所述反应中心的反应，但是现在基于所述反应中心的结构环境来指定或区分，如果所述新规则中的至少一个在反应规则和优化集合的起始集合上具有比替换的反应规则更高的概率得分 的反应规则都用已知的化合物代谢物的数据库进行测试。