2-[4-(Azepan-1-ylmethyl)phenyl]-5-[3-[2-[4-(azepan-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole | 1394862-50-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-[4-(Azepan-1-ylmethyl)phenyl]-5-[3-[2-[4-(azepan-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
• CAS: 1394862-50-0
• 化学式: C₃₈H₄₂N₄O₂
• 分子量: 586.777
• InChiKey: GVGXONRZJLMOKR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  44
• 可旋转键数：
  8
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  58.5
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  间苯二甲醛 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 potassium carbonate 、 三苯基膦 、 silver carbonate 作用下， 以 甲醇 、 水 为溶剂， 反应 39.0h， 生成 2-[4-(Azepan-1-ylmethyl)phenyl]-5-[3-[2-[4-(azepan-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
  参考文献：
  名称：

  Sequences in the HSP90 promoter form G-quadruplex structures with selectivity for disubstituted phenyl bis-oxazole derivatives

  摘要：

  The HSP90 protein is an important target in cancer. We report here that stable quadruplex DNAs can be formed from a promoter sequence in the HSP90 gene, on the basis of melting, circular and NMR studies, and show that these can be selectively targeted by non-macrocyclic quadruplex-stabilizing phenyl bis-oxazole derivatives. These do not bind significantly to duplex DNA and show low stabilization of the human telomeric quadruplex. These results suggest an approach to targeting HSP90 at the DNA level. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.07.065

文献信息

• Sequences in the HSP90 promoter form G-quadruplex structures with selectivity for disubstituted phenyl bis-oxazole derivatives
  作者：Stephan A. Ohnmacht、Marialuisa Micco、Vanessa Petrucci、Alan K. Todd、Anthony P. Reszka、Mekala Gunaratnam、Marta A. Carvalho、Mire Zloh、Stephen Neidle

  DOI：10.1016/j.bmcl.2012.07.065

  日期：2012.9

  The HSP90 protein is an important target in cancer. We report here that stable quadruplex DNAs can be formed from a promoter sequence in the HSP90 gene, on the basis of melting, circular and NMR studies, and show that these can be selectively targeted by non-macrocyclic quadruplex-stabilizing phenyl bis-oxazole derivatives. These do not bind significantly to duplex DNA and show low stabilization of the human telomeric quadruplex. These results suggest an approach to targeting HSP90 at the DNA level. (C) 2012 Elsevier Ltd. All rights reserved.