2-(2-(2-(2-(4-(5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzo[d]imidazol-2'-yl)phenoxy)ethoxy)ethoxy)ethyl)isoindoline-1,3-dione | 1236349-65-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 2-(2-(2-(2-(4-(5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzo[d]imidazol-2'-yl)phenoxy)ethoxy)ethoxy)ethyl)isoindoline-1,3-dione
• CAS: 1236349-65-7
• 化学式: C₃₉H₃₉N₇O₅
• 分子量: 685.783
• InChiKey: IZTNNIYMQSGMQD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.23
• 重原子数：
  51.0
• 可旋转键数：
  13.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  128.91
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  2-(2-(2-(2-(4-(5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzo[d]imidazol-2'-yl)phenoxy)ethoxy)ethoxy)ethyl)isoindoline-1,3-dione 在 一水合肼 、 盐酸 作用下， 以 乙醇 、 水 为溶剂， 反应 3.0h， 以97%的产率得到2-(2-(2-(4-(5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzo[d]imidazol-2'-yl)phenoxy)ethoxy)ethoxy)ethanamine hydrochloride
  参考文献：
  名称：

  Hoechst-IR: An Imaging Agent That Detects Necrotic Tissue in Vivo by Binding Extracellular DNA

  摘要：

  Cell necrosis is central to the progression of numerous diseases, and imaging agents that can detect necrotic tissue have great clinical potential. We demonstrate here that a small molecule, termed Hoechst-IR, composed of the DNA binding dye Hoechst and the near-infrared dye IR-786, can image necrotic tissue in vivo via fluorescence imaging. Hoechst-IR detects necrosis by binding extracellular DNA released from necrotic cells and was able to image necrosis generated from a myocardial infarction and lipopolysaccharide/D-galactosamine (LPS-GalN) induced sepsis.

  DOI：

  10.1021/ol100923d
• 作为产物：
  描述：

  2-(3,4-diaminophenyl)-6-(1-methyl-4-piperazinyl)benzimidazole 、 Ethyl 4-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]benzenecarboximidate;hydrochloride 在 溶剂黄146 作用下， 反应 15.0h， 以38.9%的产率得到2-(2-(2-(2-(4-(5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzo[d]imidazol-2'-yl)phenoxy)ethoxy)ethoxy)ethyl)isoindoline-1,3-dione
  参考文献：
  名称：

  Hoechst-IR: An Imaging Agent That Detects Necrotic Tissue in Vivo by Binding Extracellular DNA

  摘要：

  Cell necrosis is central to the progression of numerous diseases, and imaging agents that can detect necrotic tissue have great clinical potential. We demonstrate here that a small molecule, termed Hoechst-IR, composed of the DNA binding dye Hoechst and the near-infrared dye IR-786, can image necrotic tissue in vivo via fluorescence imaging. Hoechst-IR detects necrosis by binding extracellular DNA released from necrotic cells and was able to image necrosis generated from a myocardial infarction and lipopolysaccharide/D-galactosamine (LPS-GalN) induced sepsis.

  DOI：

  10.1021/ol100923d