1-(5-tert-butyl-3-((2-(dimethylamino)ethyl)carbamoyl)thiophen-2-yl)-3-(1H-indazol-5-yl)urea | 1265789-71-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 英文名称: 1-(5-tert-butyl-3-((2-(dimethylamino)ethyl)carbamoyl)thiophen-2-yl)-3-(1H-indazol-5-yl)urea
• 英文别名: 5-tert-butyl-N-[2-(dimethylamino)ethyl]-2-(1H-indazol-5-ylcarbamoylamino)thiophene-3-carboxamide
• CAS: 1265789-71-6
• 化学式: C₂₁H₂₈N₆O₂S
• 分子量: 428.558
• InChiKey: QUNYYWCMQDEBCS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  30
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  130
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3,3-二甲基丁醛 在 水 、 sulfur 、 三乙胺 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 sodium hydroxide 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 4.0h， 生成 1-(5-tert-butyl-3-((2-(dimethylamino)ethyl)carbamoyl)thiophen-2-yl)-3-(1H-indazol-5-yl)urea
  参考文献：
  名称：

  Potent and selective thiophene urea-templated inhibitors of S6K

  摘要：

  S6K1 (p70 S6 kinase-1) is thought to play a critical role in the development of obesity and insulin resistance, thus making it an attractive target in developing medicines for the treatment of these disorders. We describe a novel thiophene urea class of S6K inhibitors. The lead matter for the development of these inhibitors came from mining the literature for reports of weak off-target S6K activity. These optimized inhibitors exhibit good potency and excellent selectivity for S6K over a panel of 43 kinases. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.069

文献信息

• Potent and selective thiophene urea-templated inhibitors of S6K
  作者：Ping Ye、Cyrille Kuhn、Miret Juan、Rahul Sharma、Brendan Connolly、Gordon Alton、Hu Liu、Robert Stanton、Natasha M. Kablaoui

  DOI：10.1016/j.bmcl.2010.11.069

  日期：2011.1

  S6K1 (p70 S6 kinase-1) is thought to play a critical role in the development of obesity and insulin resistance, thus making it an attractive target in developing medicines for the treatment of these disorders. We describe a novel thiophene urea class of S6K inhibitors. The lead matter for the development of these inhibitors came from mining the literature for reports of weak off-target S6K activity. These optimized inhibitors exhibit good potency and excellent selectivity for S6K over a panel of 43 kinases. (C) 2010 Elsevier Ltd. All rights reserved.