3-amino-4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazine | 64781-71-1

• 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: 3-amino-4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazine
• 英文别名: 4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-amine
• CAS: 64781-71-1
• 化学式: C₁₇H₁₃N₅
• 分子量: 287.324
• InChiKey: NPHKXSDZIKFIRU-UHFFFAOYSA-N

物化性质

• 沸点：
  413.7±55.0 °C(Predicted)
• 密度：
  1.340±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  4.0
• 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

反应信息

• 作为反应物：
  描述：

  3-amino-4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazine 在 sodium hydroxide 、 氯 、 溶剂黄146 、 sodium nitrite 作用下， 反应 4.25h， 生成 4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazine-3-sulfonyl chloride
  参考文献：
  名称：

  哒嗪衍生物及相关化合物第24.1部分磺胺酰基吡唑并[3,4-c]哒嗪衍生物的合成和抗菌活性

  摘要：

  合成了一系列新的氨磺酰基吡唑并[3,4-c]哒嗪衍生物。其中一些化合物显示出有趣的抗微生物活性。

  DOI：

  10.1080/10426500701242871
• 作为产物：
  描述：

  4-cyano-5,6-diphenylpyridazine-3 (2H)-thione 在 一水合肼 作用下， 反应 60.0h， 以20%的产率得到3-amino-4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazine
  参考文献：
  名称：

  Shalaby, Alyaa A., Journal fur praktische Chemie (Leipzig 1954), 1990, vol. 332, # 1, p. 104 - 108

  摘要：

  DOI：

文献信息

• Pyridazine Derivatives and Related Compounds Part 10. Reactions of 3-Diazopyrazolo[3,4-c]pyridazine with Reactive Methylene Compounds and Other Groups
  作者：Ali Deeb、Mahmoud Kotb

  DOI：10.3987/com-03-9960

  日期：——

  3-Diazopyrazolo[3,4-c]pyridazine was synthesized and its transformations were investigated. With reactive methylene compounds the corresponding hydrazones and condensed 1,2,4-triazines were formed. With aromatic amines and naphthols the diazo compound was converted into arylazo derivatives. The diazo compound underwent cycloaddition, reacting as a 1,4-dipole to yield cycloaddition products.

  合成了3-二唑并[3,4-c]哒嗪并对其转化进行了研究。与反应性亚甲基化合物形成相应的腙和缩合的 1,2,4-三嗪。使用芳香胺和萘酚，重氮化合物被转化为芳偶氮衍生物。重氮化合物进行环加成反应，以 1,4-偶极子的形式反应生成环加成产物。
• Pyrazolo[3,4-<i>c</i>]pyridazines as Novel and Selective Inhibitors of Cyclin-Dependent Kinases
  作者：Miguel F. Braña、Mónica Cacho、M. Luisa García、Elena P. Mayoral、Berta López、Beatriz de Pascual-Teresa、Ana Ramos、Nuria Acero、Francisco Llinares、Dolores Muñoz-Mingarro、Olivier Lozach、Laurent Meijer

  DOI：10.1021/jm058013g

  日期：2005.11.1

  Pyrazolopyridazine 1a was identified in a high-throughput screening carried out by BASF Bioresearch Corp. (Worcester, MA) as a potent inhibitor of CDK1/cyclin B and shown to have selectivity for the CDK family. Analogues of the lead compound have been synthesized and their antitumor activities have been tested. A molecular model of the complex between the lead compound and the CDK2 ATP binding site

  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，
• Pyridazine Derivatives and Related Compounds, Part 22¹: Synthesis, Reactions, and Insecticidal Activity of 3-Amino-5,6-diaryl-1<i>H</i>-pyrazolo[3,4-<i>c</i>]pyridazines
  作者：Ali Deeb、Elsayed Mourad、Diaa Elenany

  DOI：10.1080/10426500902758451

  日期：2009.12.29

  Starting with 3-amino-5,6-diaryl-1H-pyrazolo[3,4-c]pyridazine, the syntheses of thiourea derivatives, dithiocarbamates, ethyl carbamate, phosphoranylidene amino, and substituted acetamido derivatives are described. The products were screened for their insecticidal activity against Mucsa, domestica, and Aphid, Macrosiphum pisi. Supplemental materials are available for this article. Go to the publisher's

  从 3-氨基-5,6-二芳基-1H-吡唑并[3,4-c]哒嗪开始，描述了硫脲衍生物、二硫代氨基甲酸酯、氨基甲酸乙酯、亚膦基氨基和取代的乙酰氨基衍生物的合成。筛选产品的杀虫活性，以对抗 Mucsa、domestica 和蚜虫、Macosiphum pisi。补充材料可用于本文。转至出版商在线版的磷、硫和硅及相关元素，查看免费的补充文件。
• 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：ter Haar Ernst

  公开号：US20080262205A1

  公开（公告）日：2008-10-23

  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抑制剂及其制备方法。本发明还提供了包含该抑制剂的药物组合物以及将这些组合物用于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。本发明涉及一台计算机，该计算机包括编码有这些结合口袋的结构坐标的数据存储介质。本发明还涉及使用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。本发明涉及使用结构坐标来筛选和设计与GSK-3β蛋白质或其同源物结合的化合物的方法。本发明还涉及包含GSK-3β蛋白质或GSK-3β蛋白质复合物的可结晶化组合物和晶体。