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    Method for searching heterogeneous compound databases using topomeric shape descriptors and pharmacophoric features
    4.
    发明授权
    Method for searching heterogeneous compound databases using topomeric shape descriptors and pharmacophoric features 有权
    使用顶点形状描述符和药效特征搜索异质复合数据库的方法

    公开(公告)号：US07330793B2

    公开(公告)日：2008-02-12

    申请号：US09825448

    申请日：2001-04-02

    申请人： Richard D. Cramer ,  Robert J. Jilek ,  Qian Liu ,  Stephan Guessregen ,  Bernd Wendt ,  Katherine M. Andrews

    发明人： Richard D. Cramer ,  Robert J. Jilek ,  Qian Liu ,  Stephan Guessregen ,  Bernd Wendt ,  Katherine M. Andrews

    IPC分类号： G01N33/48

    CPC分类号： C40B30/02

    摘要： Heterogeneous compound databases can be searched for compounds which are likely to have the same biological activity as a known (query) molecule. Query molecules and the molecules in the database are split into fragments according to common fragmentation rules. Fragments are aligned in a uniform conformation according to a topomeric alignment process and interaction energy fields, typically steric fields, between a probe and the fragment atoms are generated to capture the fragment shapes. Comparison of the fields for the query fragments with the fields for the database compound fragments yields a measure of shape similarity. Searches for similarly shaped substructures and cores can also be readily accomplished. Pharmacophoric style features can be defined for the topomerically aligned fragments but with user specified weighting of the importance of each. Differences in features are defined with the same dimensionality as shape so that both shape and features can be used to search.

    摘要翻译： 可以搜索可能与已知（查询）分子具有相同生物活性的化合物的异质化合物数据库。 查询分子和数据库中的分子根据常见的碎片规则分为片段。 根据顶点对准方法将片段按均匀构象排列，生成探针和片段原子之间的相互作用能场（通常为空间场）以捕获片段形状。 将查询片段的字段与数据库化合物片段的字段进行比较可以产生形状相似度的度量。 类似形状的子结构和芯的搜索也可以容易地实现。 可以为顶点对齐的片段定义药典风格特征，但用户可以对每个片段的重要性给予指定的权重。 特征的差异以与形状相同的维度定义，使得形状和特征都可以用于搜索。

    IMIDAZO [1,2-a]PYRIDINE COMPOUNDS FOR USE IN THERAPY
    6.
    发明申请
    IMIDAZO [1,2-a]PYRIDINE COMPOUNDS FOR USE IN THERAPY 审中-公开
    咪达唑[1,2-a]吡啶化合物用于治疗

    公开(公告)号：US20140221354A1

    公开(公告)日：2014-08-07

    申请号：US14007613

    申请日：2011-03-31

    申请人： Marcel Mulbaier ,  Jorge Alonso ,  Douglas Thomson ,  Bernd Janssen ,  Arantxa Encinas Lopez ,  Bernd Wendt ,  Christoph Schultes

    发明人： Marcel Mulbaier ,  Jorge Alonso ,  Douglas Thomson ,  Bernd Janssen ,  Arantxa Encinas Lopez ,  Bernd Wendt ,  Christoph Schultes

    IPC分类号： C07D471/04 ,  A61K31/496 ,  A61K45/06 ,  A61K31/551

    CPC分类号： C07D471/04 ,  A61K31/496 ,  A61K31/551 ,  A61K45/06

    摘要： The present invention provides novel imidazo[1,2-a]pyridine compounds that are useful in therapy of diseases and disorders. The novel compounds inhibit the activation of Hypoxia Inducible Factor (HIF)-mediated transcription and signaling under hypoxic conditions. In one aspect, the compounds of the present invention are useful for the preparation of a medicament for the treatment or prevention of a disease or disorder selected from the group consisting of an inflammatory disease, a hyperproliferative disease or disorder, a hypoxia-related pathology and a disease characterized by excessive vascularization. Also provided is a pharmaceutical composition, comprising a compound of the invention and a second therapeutic agent or radiation, useful for the treatment or prevention of the mentioned diseases or disorders, wherein X is CH2, CH2CH2 or C═O; R1 is phenyl or C-bound monocyclic 5- or 6-membered heteroaryl, wherein phenyl and monocyclic 5- or 6-membered heteroaryl are unsubstituted or carry 1, 2, 3, 4 or 5 radicals R1a which are identical or different; R2 is phenyl or C-bound monocyclic 5- or 6-membered heteroaryl, wherein phenyl and monocyclic 5- or 6-membered heteroaryl are unsubstituted or carry 1, 2, 3, 4 or 5 radicals R2a which are identical or different; R3 is hydrogen, C1-C6-alkyl, C1-C4-alkoxy-C1-C4-alkyl, fluorinated C1-C2-alkyl C(O)R4; where R1a, R2a and R4 are as defined in the claims and the specification.

    摘要翻译： 本发明提供可用于治疗疾病和病症的新的咪唑并[1,2-a]吡啶化合物。 该新型化合物在低氧条件下抑制缺氧诱导因子（HIF）介导的转录和信号传导的活化。 一方面，本发明的化合物可用于制备用于治疗或预防选自以下的疾病或病症的药物：炎性疾病，过度增殖性疾病或病症，缺氧相关病理学和 一种以血管过度为特征的疾病。 还提供了包含本发明化合物和第二治疗剂或辐射的药物组合物，其可用于治疗或预防所述疾病或病症，其中X为CH 2，CH 2 CH 2或C = O; R 1是苯基或C键的单环5或6元杂芳基，其中苯基和单环5或6元杂芳基是未取代的或带有相同或不同的1,2,3,4或5个基团R 1a; R 2是苯基或C结合的单环5或6元杂芳基，其中苯基和单环5或6元杂芳基是未取代的或带有相同或不同的1,2,3,4或5个基团R2a; R 3是氢，C 1 -C 6烷基，C 1 -C 4烷氧基-C 1 -C 4烷基，氟化C 1 -C 2烷基C（O）R 4; 其中R1a，R2a和R4如权利要求和说明书中所定义。