1-(4-Hydroxy-3,5-dimethylphenyl)-2-[2-(3-methoxypropylamino)-5,6-dimethylbenzimidazol-1-yl]ethanone | 1189164-51-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(4-Hydroxy-3,5-dimethylphenyl)-2-[2-(3-methoxypropylamino)-5,6-dimethylbenzimidazol-1-yl]ethanone
• CAS: 1189164-51-9
• 化学式: C₂₃H₂₉N₃O₃
• 分子量: 395.502
• InChiKey: PTVBMCXGWOPVPV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  29
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  76.4
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  N-(3-methoxypropyl)-5,6-dimethyl-1H-benzo[d]imidazol-2-amine 、 2-bromo-3',5'-dimethyl-4'-hydroxyacetophenone 以 正丁醇 为溶剂， 生成 1-(4-Hydroxy-3,5-dimethylphenyl)-2-[2-(3-methoxypropylamino)-5,6-dimethylbenzimidazol-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.