methyl 4-((2-(2-((4-bromobenzyl)oxy)phenyl)acetamido)methyl)benzoate | 1476774-45-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl 4-((2-(2-((4-bromobenzyl)oxy)phenyl)acetamido)methyl)benzoate
• CAS: 1476774-45-4
• 化学式: C₂₄H₂₂BrNO₄
• 分子量: 468.347
• InChiKey: LTRHHMHMXMIWTN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.67
• 重原子数：
  30.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  64.63
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  methyl 4-((2-(2-((4-bromobenzyl)oxy)phenyl)acetamido)methyl)benzoate 在 吡啶 、 bis-triphenylphosphine-palladium(II) chloride 、 硼烷四氢呋喃络合物 、 sodium carbonate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 22.67h， 生成 methyl 4-(((5-methoxy-5-oxopentyl)(2-((4'-phenoxy-[1,1'-biphenyl]-4-yl)methoxy)phenethyl)amino)methyl)benzoate
  参考文献：
  名称：

  Insights into Soluble Guanylyl Cyclase Activation Derived from Improved Heme-Mimetics

  摘要：

  Recently, the structure of BAY 58-2667 bound to the Nostoc sp. H-NOX domain was published. On the basis of this structural information, we designed BAY 58-2667 derivatives and tested their effects on soluble guanylyl cyclase (sGC) activity. Derivative 20 activated sGC 4.8-fold more than BAY 58-2667. Co-crystallization of 20 with the Ns H-NOX domain revealed that the increased conformational distortion at the C-terminal region of alpha F helix containing 110-114 residues contributes to the higher activation triggered by 20.

  DOI：

  10.1021/jm400539d
• 作为产物：
  描述：

  2-(2-((4-bromobenzyl)oxy)phenyl)acetic acid 在 氯化亚砜 、 三乙胺 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 生成 methyl 4-((2-(2-((4-bromobenzyl)oxy)phenyl)acetamido)methyl)benzoate
  参考文献：
  名称：

  Insights into Soluble Guanylyl Cyclase Activation Derived from Improved Heme-Mimetics

  摘要：

  Recently, the structure of BAY 58-2667 bound to the Nostoc sp. H-NOX domain was published. On the basis of this structural information, we designed BAY 58-2667 derivatives and tested their effects on soluble guanylyl cyclase (sGC) activity. Derivative 20 activated sGC 4.8-fold more than BAY 58-2667. Co-crystallization of 20 with the Ns H-NOX domain revealed that the increased conformational distortion at the C-terminal region of alpha F helix containing 110-114 residues contributes to the higher activation triggered by 20.

  DOI：

  10.1021/jm400539d