methyl 4-((5-methoxy-5-oxo-N-(2-((4'-phenoxy-[1,1'-biphenyl]-4-yl)methoxy)phenethyl)pentanamido)methyl)benzoate | 1476774-64-7

• 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-((5-methoxy-5-oxo-N-(2-((4'-phenoxy-[1,1'-biphenyl]-4-yl)methoxy)phenethyl)pentanamido)methyl)benzoate
• CAS: 1476774-64-7
• 化学式: C₄₂H₄₁NO₇
• 分子量: 671.79
• InChiKey: FWPGGFMLDZNZHT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.43
• 重原子数：
  50.0
• 可旋转键数：
  16.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  91.37
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  methyl 4-((5-methoxy-5-oxo-N-(2-((4'-phenoxy-[1,1'-biphenyl]-4-yl)methoxy)phenethyl)pentanamido)methyl)benzoate 在 sodium hydroxide 、 盐酸 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 18.0h， 以71%的产率得到4-((4-carboxy-N-(2-((4'-phenoxy-[1,1'-biphenyl]-4-yl)methoxy)phenethyl)butanamido)methyl)benzoic acid hydrochloric acid
  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：

  methyl 4-(((2-((4-bromobenzyl)oxy)phenethyl)amino)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 19.67h， 生成 methyl 4-((5-methoxy-5-oxo-N-(2-((4'-phenoxy-[1,1'-biphenyl]-4-yl)methoxy)phenethyl)pentanamido)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