1-(3,5-Ditert-butyl-4-hydroxyphenyl)-2-[5,6-dimethyl-2-(prop-2-ynylamino)benzimidazol-1-yl]ethanone | 1135320-04-5

• 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-(prop-2-ynylamino)benzimidazol-1-yl]ethanone
• CAS: 1135320-04-5
• 化学式: C₂₈H₃₅N₃O₂
• 分子量: 445.605
• InChiKey: OTQXEUJGYKHIMM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.1
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  67.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-溴-3’,5’-二-叔丁-4’-羟基苯乙酮 、 5,6-dimethyl-N-prop-2-ynyl-1H-benzimidazol-2-amine 以 正丁醇 为溶剂， 生成 1-(3,5-Ditert-butyl-4-hydroxyphenyl)-2-[5,6-dimethyl-2-(prop-2-ynylamino)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