2-(2-Methylsulfinylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone | 1021915-05-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(2-Methylsulfinylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone
• CAS: 1021915-05-8
• 化学式: C₁₆H₁₃N₃O₄S
• 分子量: 343.363
• InChiKey: GERVQWAVCOQJLT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  117
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-溴-4'-硝基苯乙酮 、 2-[(R)-甲基亚磺酰]-1H-苯并咪唑 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 4.0h， 以60%的产率得到2-(2-Methylsulfinylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone
  参考文献：
  名称：

  Discovery of small molecule benzimidazole antagonists of the chemokine receptor CXCR3

  摘要：

  High-throughput screening identified a low molecular weight antagonist of CXCR3 displaying micromolar activity in a membrane filtration-binding assay. Systematic modi. cation of the benzimidazole core and tethered acetophenone moiety established tractable SAR of analogs with improved physicochemical properties and sub-micromolar activity across both human and murine receptors. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.074

文献信息

• Discovery of small molecule benzimidazole antagonists of the chemokine receptor CXCR3
  作者：Martin E. Hayes、Grier A. Wallace、Pintipa Grongsaard、Agnieszka Bischoff、Dawn M. George、Wenyan Miao、Michael J. McPherson、Robert H. Stoffel、David W. Green、Gregory P. Roth

  DOI：10.1016/j.bmcl.2008.01.074

  日期：2008.3

  High-throughput screening identified a low molecular weight antagonist of CXCR3 displaying micromolar activity in a membrane filtration-binding assay. Systematic modi. cation of the benzimidazole core and tethered acetophenone moiety established tractable SAR of analogs with improved physicochemical properties and sub-micromolar activity across both human and murine receptors. (c) 2008 Elsevier Ltd. All rights reserved.