1-(4-chlorophenyl)-2-(2-imino-3,5-dimethyl-2,3-dihydrobenzoimidazol-1-yl)-ethanone | 945023-38-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(4-chlorophenyl)-2-(2-imino-3,5-dimethyl-2,3-dihydrobenzoimidazol-1-yl)-ethanone
• 英文别名: 1-(4-chlorophenyl)-2-(2-imino-3,5-dimethyl-2,3-dihydrobenzimidazol-1-yl)-ethanone；1-(4-Chlorophenyl)-2-(2,3-dihydro-2-imino-3,5-dimethyl-1H-benzimidazol-1-yl)ethanone；1-(4-chlorophenyl)-2-(2-imino-3,5-dimethylbenzimidazol-1-yl)ethanone
• CAS: 945023-38-1
• 化学式: C₁₇H₁₆ClN₃O
• 分子量: 313.787
• InChiKey: FIFKTYKQSRZGGI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  47.4
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2'-溴-4-氯苯乙酮 、 1,6-二甲基苯并咪唑-2-胺 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-(4-chlorophenyl)-2-(2-imino-3,5-dimethyl-2,3-dihydrobenzoimidazol-1-yl)-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

• 2-Imino-benzimidazoles
  申请人：Roth P. Gregory

  公开号：US20070232673A1

  公开（公告）日：2007-10-04

  Novel compounds of Formula (I) or pharmaceutically acceptable salts, prodrugs and biologically active metabolites thereof of Formula (I) wherein the substituents are as defined herein, which are useful as therapeutic agents.

  本发明涉及式（I）的新化合物或其药学上可接受的盐、前药和生物活性代谢物，其中取代基如本文所定义，其作为治疗剂具有用处。
• 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.