3-[3-amino-5-(3-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-[3-amino-5-(3-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile
• 化学式: C₂₄H₁₆N₆O
• 分子量: 404.4
• InChiKey: LQJWCMRWFCJIQE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  114
• 氢给体数：
  2
• 氢受体数：
  6

文献信息

• Inhibitors of GSK-3 and crystal structures of GSK-3 protein and protein complexes
  申请人：——

  公开号：US20030125332A1

  公开（公告）日：2003-07-03

  The present invention relates to inhibitors of GSK-3 and methods for producing these inhibitors. The invention also provides pharmaceutical compositions comprising the inhibitors and methods of utilizing those compositions in the treatment and prevention of various disorders, such as diabetes and Alzheimer's disease. In addition, the invention relates to molecules or molecular complexes which comprise binding pockets of GSK-3&bgr; or its homologues. The invention relates to a computer comprising a data storage medium encoded with the structure coordinates of such binding pockets. The invention also relates to methods of using the structure coordinates to solve the structure of homologous proteins or protein complexes. The invention relates to methods of using the structure coordinates to screen for and design compounds that bind to GSK-3&bgr; protein or homologues thereof. The invention also relates to crystallizable compositions and crystals comprising GSK-3&bgr; protein or GSK-3&bgr; protein complexes.

  本发明涉及GSK-3的抑制剂及制备这些抑制剂的方法。本发明还提供了包含这些抑制剂的药物组合物，并提供了利用这些组合物在治疗和预防各种疾病，如糖尿病和阿尔茨海默病等方面的方法。此外，本发明涉及包含GSK-3β或其同源物的结合口袋的分子或分子复合物。本发明涉及一种计算机，其包括一个数据存储介质，编码有这些结合口袋的结构坐标。本发明还涉及利用这些结构坐标来解决同源蛋白质或蛋白质复合物的结构的方法。本发明涉及利用这些结构坐标来筛选和设计能够结合到GSK-3β蛋白或其同源物的化合物的方法。本发明还涉及包含GSK-3β蛋白或GSK-3β蛋白复合物的可结晶组合物和晶体。
• Inhibitors of GSK-3 and crystal structures of GSK-3beta protein and protein complexes
  申请人：VERTEX PHARMACEUTICALS INCORPORATED

  公开号：EP2082743A2

  公开（公告）日：2009-07-29

  The present invention relates to inhibitors of GSK-3 and methods for producing these inhibitors. The invention also provides pharmaceutical compositions comprising the inhibitors and methods of utilizing those compositions in the treatment and prevention of various disorders, such as diabetes and Alzheimer's disease. In addition, the invention relates to molecules or molecular complexes which comprise binding pockets of GSK-3β or its homologues. The invention relates to a computer comprising a data storage medium encoded with the structure coordinates of such binding pockets. The invention also relates to methods of using the structure coordinates to solve the structure of homologous proteins or protein complexes. The invention relates to methods of using the structure coordinates to screen for and design compounds that bind to GSK-3β protein or homologues thereof. The invention also relates to crystallizable compositions and crystals comprising GSK-3β protein or GSK-3β protein complexes.

  本发明涉及 GSK-3 的抑制剂和生产这些抑制剂的方法。本发明还提供了包含这些抑制剂的药物组合物以及利用这些组合物治疗和预防各种疾病（如糖尿病和阿尔茨海默病）的方法。此外，本发明还涉及包含 GSK-3β 或其同源物结合口袋的分子或分子复合物。本发明涉及一种计算机，该计算机包含一个数据存储介质，该介质编码有此类结合口袋的结构坐标。本发明还涉及使用结构坐标求解同源蛋白质或蛋白质复合物结构的方法。本发明涉及使用结构坐标筛选和设计与 GSK-3β 蛋白或其同源物结合的化合物的方法。本发明还涉及包含 GSK-3β 蛋白或 GSK-3β 蛋白复合物的可结晶组合物和晶体。
• Crystal structures of GSK-3beta protein and protein complexes and their use.
  申请人：VERTEX PHARMACEUTICALS INCORPORATED

  公开号：EP2295550A2

  公开（公告）日：2011-03-16

  The present invention relates to inhibitors of GSK-3 and methods for producing these inhibitors. The invention also provides pharmaceutical compositions comprising the inhibitors and methods of utilizing those compositions in the treatment and prevention of various disorders, such as diabetes and Alzheimer's disease. In addition, the invention relates to molecules or molecular complexes which comprise binding pockets of GSK-3β or its homologues. The invention relates to a computer comprising a data storage medium encoded with the structure coordinates of such binding pockets. The invention also relates to methods of using the structure coordinates to solve the structure of homologous proteins or protein complexes. The invention relates to methods of using the structure coordinates to screen for and design compounds that bind to GSK-3β protein or homologues thereof. The invention also relates to crystallizable compositions and crystals comprising GSK-3β protein or GSK-3β protein complexes.

  本发明涉及 GSK-3 的抑制剂和生产这些抑制剂的方法。本发明还提供了包含这些抑制剂的药物组合物以及利用这些组合物治疗和预防各种疾病（如糖尿病和阿尔茨海默病）的方法。此外，本发明还涉及包含 GSK-3β 或其同源物结合口袋的分子或分子复合物。本发明涉及一种计算机，该计算机包含一个数据存储介质，该介质编码有此类结合口袋的结构坐标。本发明还涉及使用结构坐标求解同源蛋白质或蛋白质复合物结构的方法。本发明涉及使用结构坐标筛选和设计与 GSK-3β 蛋白或其同源物结合的化合物的方法。本发明还涉及包含 GSK-3β 蛋白或 GSK-3β 蛋白复合物的可结晶组合物和晶体。
• INHIBITORS OF GSK-3 AND CRYSTAL STRUCTURES OF GSK-3BETA PROTEIN AND PROTEIN COMPLEXES
  申请人：VERTEX PHARMACEUTICALS INCORPORATED

  公开号：EP1435957B1

  公开（公告）日：2009-06-17
• US7390808B2
  申请人：——

  公开号：US7390808B2

  公开（公告）日：2008-06-24