1-(4-methoxyphenyl)-3-methylsulfanyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole | 1332526-79-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(4-methoxyphenyl)-3-methylsulfanyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole
• 英文别名: 1-(4-Methoxyphenyl)-3-methylsulfanyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole
• CAS: 1332526-79-0
• 化学式: C₂₀H₂₁N₃OS
• 分子量: 351.472
• InChiKey: QUVKTRFGMBUQQH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  64.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  6-溴吲唑 在 盐酸 、 四(三苯基膦)钯 、 Josiphos 、 水 、 碘 、 copper diacetate 、 palladium diacetate 、 sodium carbonate 、 potassium hydroxide 、 sodium t-butanolate 作用下， 生成 1-(4-methoxyphenyl)-3-methylsulfanyl-6-(1,2,3,6-tetrahydropyridin-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：Janssen Pharmaceutica NV

  公开号：EP2560962B1

  公开（公告）日：2015-05-20
• 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.