4-(((4-carboxybutyl)(2-((4'-phenoxy-[1,1'-biphenyl]-4-yl)methoxy)phenethyl)amino)-methyl)benzoic acid hydrochloride | 1476774-49-8

• 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: 4-(((4-carboxybutyl)(2-((4'-phenoxy-[1,1'-biphenyl]-4-yl)methoxy)phenethyl)amino)-methyl)benzoic acid hydrochloride
• 英文别名: 4-{[(4-Carboxybutyl)(2-{2-[(4'-Phenoxybiphenyl-4-Yl)methoxy]phenyl}ethyl)amino]methyl}benzoic Acid；4-[[4-carboxybutyl-[2-[2-[[4-(4-phenoxyphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
• CAS: 1476774-49-8
• 化学式: C₄₀H₃₉NO₆
• 分子量: 629.753
• InChiKey: KJMQIQGZRNYQSS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  47
• 可旋转键数：
  17
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  96.3
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  methyl 4-(((5-methoxy-5-oxopentyl)(2-((4'-phenoxy-[1,1'-biphenyl]-4-yl)methoxy)phenethyl)amino)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88%的产率得到4-(((4-carboxybutyl)(2-((4'-phenoxy-[1,1'-biphenyl]-4-yl)methoxy)phenethyl)amino)-methyl)benzoic acid hydrochloride
  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

文献信息

• Insights into Soluble Guanylyl Cyclase Activation Derived from Improved Heme-Mimetics
  作者：Margarete von Wantoch Rekowski、Vijay Kumar、Zongmin Zhou、Johann Moschner、Antonia Marazioti、Marina Bantzi、Georgios A. Spyroulias、Focco van den Akker、Athanassios Giannis、Andreas Papapetropoulos

  DOI：10.1021/jm400539d

  日期：2013.11.14

  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.