5-phenyl-1H-pyrazolo[3,4-c]pyridazin-3-ylamine | 405224-27-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 5-phenyl-1H-pyrazolo[3,4-c]pyridazin-3-ylamine
• 英文别名: 5-phenyl-1H-pyrazolo[3,4-c]pyridazin-3-amine
• CAS: 405224-27-3
• 化学式: C₁₁H₉N₅
• 分子量: 211.226
• InChiKey: OQJKZGGGSJDJQX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  80.5
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险性防范说明：
  P233,P260,P261,P264,P271,P280,P302+P352,P304,P304+P340,P305+P351+P338,P312,P321,P332+P313,P337+P313,P340,P362,P403,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335

反应信息

• 作为反应物：
  描述：

  4-(dimethylamino)butanoyl chloride 、 5-phenyl-1H-pyrazolo[3,4-c]pyridazin-3-ylamine 在 吡啶 作用下， 反应 2.0h， 以80%的产率得到4-Dimethylamino-N-(5-phenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-butyramide
  参考文献：
  名称：

  5-Aryl-pyrazolo[3,4-b]pyridines: potent inhibitors of glycogen synthase kinase-3 (GSK-3)

  摘要：

  A novel series of pyrazolo[3,4-b]pyridines has been identified that are potent inhibitors of glycogen synthase kinase-3 (GSK-3). (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00134-3
• 作为产物：
  描述：

  3-chloro-6-phenylpyridazine-4-carbonitrile 在 一水合肼 作用下， 以 乙醇 为溶剂， 以96%的产率得到5-phenyl-1H-pyrazolo[3,4-c]pyridazin-3-ylamine
  参考文献：
  名称：

  吡唑并[3,4-c]哒嗪为新型和选择性的细胞周期蛋白依赖性激酶抑制剂。

  摘要：

  在由BASF Bioresearch Corp.（马萨诸塞州伍斯特）进行的高通量筛选中鉴定出吡唑并哒嗪1a为有效的CDK1 / cyclin B抑制剂，并显示出对CDK家族具有选择性。已合成了铅化合物的类似物，并测试了其抗肿瘤活性。使用构象搜索和自动对接技术的组合，已建立了先导化合物和CDK2 ATP结合位点之间的复合物的分子模型。所得复合物的稳定性已通过分子动力学模拟进行了评估，并且在拟议的化合物1a结合方式的基础上，对合成的类似物所获得的实验结果进行了合理化处理。SAR研究的结果，

  DOI：

  10.1021/jm058013g

文献信息

• Pyrazolopyridines and pyrazolopyridazines as antidabetics
  申请人：——

  公开号：US20040019052A1

  公开（公告）日：2004-01-29

  The present invention includes compound of formula (I), 1 or a derivative thereof, wherein Y is CH or N; R 1 is unsubstituted or substituted alkyl, unsubstituted or substituted cycloalkyl, unsubstituted or substituted alkenyl, unsubstituted or substituted cycloalkenyl, unsubstituted or substituted aryl, aralkyl wherein the aryl and the alkyl moieties may each independently be unsubstituted or substituted, aralkenyl wherein the aryl, and alkenyl moieties may each independently be unsubstituted or substituted, unsubstituted or substituted heterocyclyl, or heterocyclylalkyl wherein the heterocyclyl and the alkyl moieties may each independently be unsubstituted or substituted; and R 2 is unsubstituted aryl or unsubstituted or substituted or substituted heteroaryl. Additionally the present invention includes a process for preparing such a compound, a pharmaceutical composition containing such a compound, and the use of such a compound in medicine.

  本发明包括式(I)的化合物或其衍生物，其中Y是CH或N；R1是未取代或取代的烷基，未取代或取代的环烷基，未取代或取代的烯基，未取代或取代的环烯基，未取代或取代的芳基，芳基烷基，其中芳基和烷基基团各自可以独立地未取代或取代，芳基烯基，其中芳基和烯基基团各自可以独立地未取代或取代，未取代或取代的杂环基，或杂环基烷基，其中杂环基和烷基基团各自可以独立地未取代或取代；以及R2是未取代的芳基或未取代或取代的杂芳基。此外，本发明还包括制备这种化合物的方法，含有这种化合物的药物组合物，以及这种化合物在医学上的用途。
• 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。
• PYRAZOLOPYRIDINES AND PYRAZOLOPYRIDAZINES ADN ANTIDIABETICS
  申请人：Garland Stephen

  公开号：US20060223800A1

  公开（公告）日：2006-10-05

  The present invention includes compound of formula (I), or a derivative thereof wherein Y is CH or N; R 1 is unsubstituted or substituted alkyl, unsubstituted or substituted cycloalkyl, unsubstituted or substituted alkenyl, unsubstituted or substituted cycloalkenyl, unsubstituted or substituted aryl, aralkyl wherein the aryl and the alkyl moieties may each independently be unsubstituted or substituted, aralkenyl wherein the aryl, and alkenyl moieties may each independently be unsubstituted or substituted, unsubstituted or substituted heterocyclyl, or heterocyclylalkyl wherein the heterocyclcyl and the alkyl moieties may each inedepently be unsubstituted or substituted; and R 2 is unsubstituted aryl or unsubstituted or substituted or substituted heteroaryl. Additionally the present invention inlcudes a process for preparing such a compound, a pharmaceutical composition containing such a compound, and the use of such a compound in medicine.

  本发明涉及式（I）的化合物或其衍生物，其中Y为CH或N；R1为未取代或取代的烷基，未取代或取代的环烷基，未取代或取代的烯基，未取代或取代的环烯基，未取代或取代的芳基，芳基烷基，其中芳基和烷基部分各自可以独立地未取代或取代，芳基烯基，其中芳基和烯基部分各自可以独立地未取代或取代，未取代或取代的杂环基或杂环基烷基，其中杂环基和烷基部分各自可以独立地未取代或取代；以及R2为未取代的芳基或未取代或取代的杂芳基。此外，本发明还包括制备此类化合物的方法，含有此类化合物的药物组合物以及在医学上使用此类化合物的用途。
• Pyrazolopyridines and pyrazolopyridazines as antidiabetics
  申请人：SmithKline Beecham Corporation

  公开号：US07297792B2

  公开（公告）日：2007-11-20

  The present invention includes compound of formula (I), or a derivative thereof, wherein Y is CH or N; R1 is unsubstituted or substituted alkyl, unsubstituted or substituted cycloalkyl, unsubstituted or substituted alkenyl, unsubstituted or substituted cycloalkenyl, unsubstituted or substituted aryl, aralkyl wherein the aryl and the alkyl moieties may each independently be unsubstituted or substituted, aralkenyl wherein the aryl, and alkenyl moieties may each independently be unsubstituted or substituted, unsubstituted or substituted heterocyclyl, or heterocyclylalkyl wherein the heterocyclcyl and the alkyl moieties may each inedepently be unsubstituted or substituted; and R2 is unsubstituted aryl or unsubstituted or substituted or substituted heteroaryl. Additionally the present invention inlcudes a process for preparing such a compound, a pharmaceutical composition containing such a compound, and the use of such a compound in medicine.

  本发明涉及式(I)的化合物或其衍生物，其中Y为CH或N；R1为未取代或取代的烷基、未取代或取代的环烷基、未取代或取代的烯基、未取代或取代的环烯基、未取代或取代的芳基、芳基烷基，其中芳基和烷基基团可以各自独立地未取代或取代，芳基烯基，其中芳基和烯基基团可以各自独立地未取代或取代，未取代或取代的杂环基，或者杂环基烷基，其中杂环基和烷基基团可以各自独立地未取代或取代；R2为未取代的芳基或未取代或取代的杂环芳基。此外，本发明还包括制备这种化合物的方法，含有这种化合物的药物组合物以及在医学上使用这种化合物的用途。
• 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。