1-[2-(tert-Butyl-dimethyl-silanyloxy)-5-methoxy-phenyl]-ethanone

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-[2-(tert-Butyl-dimethyl-silanyloxy)-5-methoxy-phenyl]-ethanone
• 英文别名: 2'-Hydroxy-5'-methoxyacetophenone, tert-butyldimethylsilyl ether；1-[2-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]ethanone
• 化学式: C₁₅H₂₄O₃Si
• 分子量: 280.439
• InChiKey: NNTINVPXKSUUEK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.28
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-[2-(tert-Butyl-dimethyl-silanyloxy)-5-methoxy-phenyl]-ethanone 在 palladium on activated charcoal 乙酸铵 、 氢气 作用下， 以 1,4-二氧六环 、 乙酸乙酯 为溶剂， 生成 2-Amino-4-(3-amino-phenyl)-6-[2-(tert-butyl-dimethyl-silanyloxy)-5-methoxy-phenyl]-nicotinonitrile
  参考文献：
  名称：

  Discovery of novel and selective IKK-β serine-threonine protein kinase inhibitors. Part 1

  摘要：

  IkappaB kinase beta (IKK-beta) is a serine-threonine protein kinase critically involved in the activation of the transcription factor Nuclear Factor kappa B (NF-kappaB) in response to various inflammatory stimuli. We have identified a small molecule inhibitor of IKK-beta. Optimization of the lead compound resulted in improvements in both in vitro and in vivo potency, and provided IKK-beta inhibitors exhibiting potent activity in an acute cytokine release model (LPS-induced TNFalpha). (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)01046-6

文献信息

• Discovery of novel and selective IKK-β serine-threonine protein kinase inhibitors. Part 1
  作者：Toshiki Murata、Mitsuyuki Shimada、Sachiko Sakakibara、Takashi Yoshino、Hiroshi Kadono、Tsutomu Masuda、Makoto Shimazaki、Takuya Shintani、Kinji Fuchikami、Katsuya Sakai、Hisayo Inbe、Keisuke Takeshita、Toshiro Niki、Masaomi Umeda、Kevin B. Bacon、Karl B. Ziegelbauer、Timothy B. Lowinger

  DOI：10.1016/s0960-894x(02)01046-6

  日期：2003.3

  IkappaB kinase beta (IKK-beta) is a serine-threonine protein kinase critically involved in the activation of the transcription factor Nuclear Factor kappa B (NF-kappaB) in response to various inflammatory stimuli. We have identified a small molecule inhibitor of IKK-beta. Optimization of the lead compound resulted in improvements in both in vitro and in vivo potency, and provided IKK-beta inhibitors exhibiting potent activity in an acute cytokine release model (LPS-induced TNFalpha). (C) 2003 Elsevier Science Ltd. All rights reserved.