1-(3,5-Ditert-butyl-4-hydroxyphenyl)-2-[5,6-dimethyl-2-(3-methylpiperidin-1-yl)benzimidazol-1-yl]ethanone | 1189164-32-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(3,5-Ditert-butyl-4-hydroxyphenyl)-2-[5,6-dimethyl-2-(3-methylpiperidin-1-yl)benzimidazol-1-yl]ethanone
• CAS: 1189164-32-6
• 化学式: C₃₁H₄₃N₃O₂
• 分子量: 489.701
• InChiKey: NTUJWRQIEFMYCQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.4
• 重原子数：
  36
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  58.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-(2-bromo-5,6-dimethyl-1H-benzo[d]imidazol-1-yl)-1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethan-1-one 、 3-甲基哌啶 反应 4.0h， 生成 1-(3,5-Ditert-butyl-4-hydroxyphenyl)-2-[5,6-dimethyl-2-(3-methylpiperidin-1-yl)benzimidazol-1-yl]ethanone
  参考文献：
  名称：

  Selective benzimidazole inhibitors of the antigen receptor-mediated NF-κB activation pathway

  摘要：

  Dysregulated antigen receptor-mediated NF-kappa B activation can contribute to development of autoimmunity, chronic inflammation, and malignancy. A chemical biology screening strategy has identified a substituted benzimidazole that selectively inhibits antigen receptor-mediated NF-kappa B activation without blocking other NF-kappa B activation pathways. A library of analogs was synthesized and the structure-activity relationship and metabolic stability for the series is presented. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.01.039

文献信息

• Selective benzimidazole inhibitors of the antigen receptor-mediated NF-κB activation pathway
  作者：Karl J. Okolotowicz、Ranxin Shi、Xueying Zheng、Mary MacDonald、John C. Reed、John R. Cashman

  DOI：10.1016/j.bmc.2010.01.039

  日期：2010.3

  Dysregulated antigen receptor-mediated NF-kappa B activation can contribute to development of autoimmunity, chronic inflammation, and malignancy. A chemical biology screening strategy has identified a substituted benzimidazole that selectively inhibits antigen receptor-mediated NF-kappa B activation without blocking other NF-kappa B activation pathways. A library of analogs was synthesized and the structure-activity relationship and metabolic stability for the series is presented. (C) 2010 Elsevier Ltd. All rights reserved.