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公开(公告)号：US07947713B2
公开(公告)日：2011-05-24
申请号：US11928273
申请日：2007-10-30
IPC分类号： A61K31/4025 , A61K31/403 , A61K31/4196 , A61K31/4245 , A61K31/427 , A61K31/422 , C07D403/04 , C07D401/04 , C07D413/04 , C07D417/04
CPC分类号： C07D401/04 , C07D403/04 , C07D403/12 , C07D413/04 , C07D417/04
摘要： The present invention is concerned with novel compounds of formula (I) which are inhibitors of a membrane tripeptidyl peptidase responsible for the inactivation of endogenous neuropeptides such as cholecystokinis (CCKs). The invention further relates to methods for preparing such compounds, pharmaceutical compositions comprising said compounds as well as the use as a medicine of said compounds. wherein n is an integer 0 or 1; X represents O; S; or —(CR4R5)m— wherein m is an integer 1 or 2; R4 and R5 are each independently from each other hydrogen or C1-4alkyl; R1 is C1-6alkylcarbonyl optionally substituted with hydroxy; C1-6alkyloxycarbonyl; aminoC1-6alkylcarbonyl wherein the C1-6alkyl group is optionally substituted with C3-6cycloalkyl; mono- and di(C1-4alkyl)aminoC1-6alkylcarbonyl; aminocarbonyl substituted with aryl; C1-6alkylcarbonyloxyC1-6alkylcarbonyl; C1-6alkyloxycarbonylaminoC1-6alkylcarbonyl wherein the amino group is optionally substituted with C1-4alkyl; an amino acid; C1-6alkyl substituted with amino; or arylcarbonyl; R2 is an optionally substituted 5-membered heterocycle, or R2 is optionally substituted benzimidazole; R3 is a bivalent radical —CH2CH2— optionally substituted with halo or phenylmethyl; or R3 is a bivalent radical of formula.
摘要翻译： 本发明涉及新型的式（I）化合物，其是负责灭活内源性神经肽如缩胆囊肿（CCKs）的膜三肽基肽酶的抑制剂。 本发明还涉及制备这些化合物的方法，包含所述化合物的药物组合物以及用作所述化合物的药物。 其中n为整数0或1; X表示O; S; 或 - （CR 4 R 5）m - ，其中m是整数1或2; R 4和R 5各自独立地为氢或C 1-4烷基; R1是任选被羟基取代的C 1-6烷基羰基; C 1-6烷氧基羰基; 氨基C 1-6烷基羰基，其中C 1-6烷基任选被C 3-6环烷基取代; 单和二（C 1-4烷基）氨基C 1-6烷基羰基; 被芳基取代的氨基羰基; C 1-6烷基羰氧基C 1-6烷基羰基; C 1-6烷氧基羰基氨基C 1-6烷基羰基，其中氨基任选被C 1-4烷基取代; 氨基酸; 被氨基取代的C1-6烷基; 或芳基羰基; R2是任选取代的5元杂环，或R 2是任选取代的苯并咪唑; R3是任选被卤素或苯基甲基取代的二价基团-CH 2 CH 2; 或R 3是式的二价基团。
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22.发明授权公开(公告)号：US08374837B2
公开(公告)日：2013-02-12
申请号：US12155413
申请日：2008-06-04
IPC分类号： G06F19/00
CPC分类号： G06T17/00 , G06F19/16 , G06F19/704
摘要： A computer-based method of generating a descriptor of a three-dimensional object wherein the following steps are performed for each of a set of one or more cages and for each of one or more properties: (i) enclosing entirely the three-dimensional object in the cage, (ii) for each property, while keeping the three-dimensional object entirely enclosed in the cage by varying one or more dimensions of the cage, minimizing the interaction value resulting from the interaction between the three dimensional object and the cage by changing the relative orientation between the three-dimensional object and the cage, and (iii) assigning each of the obtained minimized interaction values to a distinct position in the descriptor.
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23.发明申请Descriptors of three-dimensional objects, uses thereof and a method to generate the same 失效三维物体的描述符，其用途及其生成方法公开(公告)号：US20090306950A1
公开(公告)日：2009-12-10
申请号：US12155413
申请日：2008-06-04
IPC分类号： G06G7/58
CPC分类号： G06T17/00 , G06F19/16 , G06F19/704
摘要： A computer-based method of generating a descriptor of a three-dimensional object wherein the following steps are performed for each of a set of one or more cages and for each of one or more properties: (i) enclosing entirely the three-dimensional object in the cage, (ii) for each property, while keeping the three-dimensional object entirely enclosed in the cage by varying one or more dimensions of the cage, minimizing the interaction value resulting from the interaction between the three dimensional object and the cage by changing the relative orientation between the three-dimensional object and the cage, and (iii) assigning each of the obtained minimized interaction values to a distinct position in the descriptor.
摘要翻译： 一种用于生成三维物体的描述符的基于计算机的方法，其中针对一个或多个笼子的每一个以及针对一个或多个属性中的每一个执行以下步骤：（i）完全包围所述三维物体 （ii）对于每个属性，通过改变笼的一个或多个维度将三维物体完全封闭在笼中，同时使由三维物体与笼之间的相互作用产生的相互作用值最小化 改变三维物体与笼之间的相对定向，以及（iii）将所获得的最小化相互作用值分配给描述符中的不同位置。
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公开(公告)号：US08247432B2
公开(公告)日：2012-08-21
申请号：US13111010
申请日：2011-05-19
IPC分类号： A61K31/4709 , A61K31/4178 , A61K31/422 , A61P25/00 , C07D401/04 , C07D233/54 , C07D271/08
CPC分类号： C07D401/04 , C07D403/04 , C07D403/12 , C07D413/04 , C07D417/04
摘要： The present invention is concerned with novel compounds of formula (I) which are inhibitors of a membrane tripeptidyl peptidase responsible for the inactivation of endogenous neuropeptides such as cholecystokinis (CCKs).
摘要翻译： 本发明涉及新型的式（I）化合物，其是负责灭活内源性神经肽如缩胆囊肿（CCKs）的膜三肽基肽酶的抑制剂。
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25.发明申请公开(公告)号：US20100010946A1
公开(公告)日：2010-01-14
申请号：US12439392
申请日：2007-08-31
摘要： A computer-based method and system of evolving a virtual molecule with a set of desired properties is described that begins with extracting fragments from existing molecules and labeling those fragments. Connectivity rules existing between the fragments in the existing molecules are determined followed by combining these fragments according to the connectivity rules. The molecules generated by the combination are evaluated and some are selected for modification. The evaluation and modification steps are repeated for the selected molecules until either 1) a target evaluation value is achieved or 2) the evaluation step has been performed a predefined number of times.
摘要翻译： 描述了以一组所需性质演化虚拟分子的基于计算机的方法和系统，其从提取现有分子的片段开始并标记那些片段。 确定存在于现有分子中的片段之间的连接规则，然后根据连接规则组合这些片段。 评估由组合产生的分子，并选择一些分子进行修饰。 对所选择的分子重复评估和修改步骤，直到获得目标评估值为止或者2）已经执行了预定次数的评估步骤。
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公开(公告)号：US07125891B2
公开(公告)日：2006-10-24
申请号：US10415623
申请日：2001-10-24
IPC分类号： A61K31/4725 , C07D217/08 , C07D217/22
CPC分类号： C07D401/04 , C07D403/04 , C07D403/12 , C07D413/04 , C07D417/04
摘要： The present invention is concerned with novel compounds of formula (I) which are inhibitors of a membrane tripeptidyl peptidase responsible for the inactivation of endogenous neuropeptides such as cholecystokinis (CCKs). The invention further relates to methods for preparing such compounds, pharmaceutical compositions comprising said compounds as well as the use as a medicine of said compounds. wherein n is an integer 0 or 1; X represents O; S; or —(CR4R5)m— wherein m is an integer 1 or 2; R4 and R5 are each independently from each other hydrogen or C1-4alkyl; R1 is C1-6alkylcarbonyl optionally substituted with hydroxy; C1-6alkyloxycarbonyl; aminoC1-6alkylcarbonyl wherein the C1-6alkyl group is optionally substituted with C3-6cycloalkyl; mono- and di(C1-4alkyl)aminoC1-6alkylcarbonyl; aminocarbonyl substituted with aryl; C1-6alkylcarbonyloxyC1-6alkylcarbonyl; C1-6alkyloxycarbonylaminoC1-6alkylcarbonyl wherein the amino group is optionally substituted with C1-4alkyl; an amino acid; C1-6alkyl substituted with amino; or arylcarbonyl; R2 is an optionally substituted 5-membered heterocycle, or R2 is optionally substituted benzimidazole; R3 is a bivalent radical —CH2CH2— optionally substituted with halo or phenylmethyl; or R3 is a bivalent radical of formula
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公开(公告)号：US20110224255A1
公开(公告)日：2011-09-15
申请号：US13111010
申请日：2011-05-19
IPC分类号： A61K31/4709 , C07D401/04 , C07D233/54 , C07D271/08 , A61K31/4178 , A61K31/422 , A61P25/00
CPC分类号： C07D401/04 , C07D403/04 , C07D403/12 , C07D413/04 , C07D417/04
摘要： The present invention is concerned with novel compounds of formula (I) which are inhibitors of a membrane tripeptidyl peptidase responsible for the inactivation of endogenous neuropeptides such as cholecystokinis (CCKs). The invention further relates to methods for preparing such compounds, pharmaceutical compositions comprising said compounds as well as the use as a medicine of said compounds. wherein n is an integer 0 or 1; X represents O; S; or —(CR4R5)m— wherein m is an integer 1 or 2; R4 and R5 are each independently from each other hydrogen or C1-4alkyl; R1 is C1-6alkylcarbonyl optionally substituted with hydroxy; C1-6alkyloxycarbonyl; aminoC1-6alkylcarbonyl wherein the C1-6alkyl group is optionally substituted with C3-6cycloalkyl; mono- and di(C1-4alkyl)aminoC1-6alkylcarbonyl; aminocarbonyl substituted with aryl; C1-6alkylcarbonyloxyC1-6alkylcarbonyl; C1-6alkyloxycarbonylaminoC1-6alkylcarbonyl wherein the amino group is optionally substituted with C1-4alkyl; an amino acid; C1-6alkyl substituted with amino; or arylcarbonyl; R2 is an optionally substituted 5-membered heterocycle, or R2 is optionally substituted benzimidazole; R3 is a bivalent radical —CH2CH2— optionally substituted with halo or phenylmethyl; or R3 is a bivalent radical of formula
摘要翻译： 本发明涉及新型的式（I）化合物，其是负责灭活内源性神经肽如缩胆囊肿（CCKs）的膜三肽基肽酶的抑制剂。 本发明还涉及制备这些化合物的方法，包含所述化合物的药物组合物以及用作所述化合物的药物。 其中n为整数0或1; X表示O; S; 或 - （CR 4 R 5）m - ，其中m是整数1或2; R 4和R 5各自独立地为氢或C 1-4烷基; R1是任选被羟基取代的C 1-6烷基羰基; C 1-6烷氧基羰基; 氨基C 1-6烷基羰基，其中C 1-6烷基任选被C 3-6环烷基取代; 单和二（C 1-4烷基）氨基C 1-6烷基羰基; 被芳基取代的氨基羰基; C 1-6烷基羰氧基C 1-6烷基羰基; C 1-6烷氧基羰基氨基C 1-6烷基羰基，其中氨基任选被C 1-4烷基取代; 氨基酸; 被氨基取代的C1-6烷基; 或芳基羰基; R2是任选取代的5元杂环，或R 2是任选取代的苯并咪唑; R3是任选被卤素或苯基甲基取代的二价基团-CH 2 CH 2; 或R 3是式的二价基团
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