3-methylsulfanyl-1-phenyl-6-(pyridin-4-yl)-1H-indazole | 1332526-61-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3-methylsulfanyl-1-phenyl-6-(pyridin-4-yl)-1H-indazole
• 英文别名: 3-Methylsulfanyl-1-phenyl-6-pyridin-4-ylindazole
• CAS: 1332526-61-0
• 化学式: C₁₉H₁₅N₃S
• 分子量: 317.414
• InChiKey: NKUZUVBGIYSYCQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  56
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  4-溴靛红酸酐 在 四(三苯基膦)钯 、 tetraphosphorus decasulfide 、 sodium carbonate 、 caesium carbonate 、 N,N-二异丙基乙胺 作用下， 以 5,5-dimethyl-1,3-cyclohexadiene 为溶剂， 生成 3-methylsulfanyl-1-phenyl-6-(pyridin-4-yl)-1H-indazole
  参考文献：
  名称：

  Optimization of a pyrazole hit from FBDD into a novel series of indazoles as ketohexokinase inhibitors

  摘要：

  A series of indazoles have been discovered as KHK inhibitors from a pyrazole hit identified through fragment-based drug discovery (FBDD). The optimization process guided by both X-ray crystallography and solution activity resulted in lead-like compounds with good pharmaceutical properties. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.06.067

文献信息

• INDAZOLE COMPOUNDS USEFUL AS KETOHEXOKINASE INHIBITORS
  申请人：ZHANG Xuqing

  公开号：US20110263559A1

  公开（公告）日：2011-10-27

  The present invention is directed to substituted indazole compounds, pharmaceutical compositions of these compounds and methods of use thereof. The compounds of the present invention are ketohexokinase (KHK) inhibitors, useful for treating or ameliorating a KHK mediated metabolic disorders and/or diseases such as obesity, Type II diabetes mellitus and Metabolic Syndrome X.

  本发明涉及替代吲唑化合物，这些化合物的药物组合物以及它们的使用方法。本发明的化合物是酮己糖激酶（KHK）抑制剂，可用于治疗或改善由KHK介导的代谢紊乱和/或疾病，如肥胖、Ⅱ型糖尿病和X型代谢综合征。
• US8822447B2
  申请人：——

  公开号：US8822447B2

  公开（公告）日：2014-09-02
• US9771375B2
  申请人：——

  公开号：US9771375B2

  公开（公告）日：2017-09-26
• Optimization of a pyrazole hit from FBDD into a novel series of indazoles as ketohexokinase inhibitors
  作者：Xuqing Zhang、Fengbing Song、Gee-Hong Kuo、Amy Xiang、Alan C. Gibbs、Marta C. Abad、Weimei Sun、Lawrence C. Kuo、Zhihua Sui

  DOI：10.1016/j.bmcl.2011.06.067

  日期：2011.8

  A series of indazoles have been discovered as KHK inhibitors from a pyrazole hit identified through fragment-based drug discovery (FBDD). The optimization process guided by both X-ray crystallography and solution activity resulted in lead-like compounds with good pharmaceutical properties. (C) 2011 Elsevier Ltd. All rights reserved.