methyl 4-(((2-((4-bromobenzyl)oxy)phenethyl)amino)methyl)benzoate

• 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-((4-bromobenzyl)oxy)phenethyl)amino)methyl)benzoate
• 英文别名: methyl 4-({2-[2-(4-bromobenzyloxy)phenyl]ethylamino}methyl)benzoate；methyl 4-[({2-[(4-bromobenzyl)oxy]phenethyl}amino)methyl]benzoate；methyl 4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]benzoate
• 化学式: C₂₄H₂₄BrNO₃
• 分子量: 454.363
• InChiKey: QUKUOYQNJHCPLP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  29
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  47.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  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 、 sodium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 37.67h， 生成 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-(2-((4-bromobenzyl)oxy)phenyl)acetamido)methyl)benzoate 在 硼烷四氢呋喃络合物 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 以69%的产率得到methyl 4-(((2-((4-bromobenzyl)oxy)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

文献信息

• Heterocyclic compounds with carboxyl isostere groups and their use for the treatment of cardiovascular diseases
  申请人：Bartel Stephan

  公开号：US20090227640A1

  公开（公告）日：2009-09-10

  The present application relates to novel heterocyclic compounds, processes for their preparation, their use for the treatment and/or prophylaxis of diseases, and their use for producing medicaments for the treatment and/or prophylaxis of diseases, especially for the treatment and/or prevention of cardiovascular disorders.

  本申请涉及新颖的杂环化合物，它们的制备方法，它们用于治疗和/或预防疾病的用途，以及它们用于生产用于治疗和/或预防疾病的药物的用途，特别是用于治疗和/或预防心血管疾病。
• Novel aminodicarboxylic acid derivatives having pharmaceutical properties
  申请人：Alonso-Alija Cristina

  公开号：US20060094769A1

  公开（公告）日：2006-05-04

  The invention relates to compounds of formulae (II), (IV), and (VI) as shown below, wherein the several variable groups are as defined in the specification and claims. Processes for making these materials, and methods for using them in the synthesis of compounds for treatment of cardiovascular disorders and fibrotic disorders are also disclosed.

  本发明涉及以下式子（II），（IV）和（VI）的化合物，其中各个变量基团如规范和要求中所定义。还公开了制备这些材料的过程以及将它们用于合成治疗心血管疾病和纤维化疾病的化合物的方法。
• Aminodicarboxylic acid derivatives having pharmaceutical properties
  申请人：Bayer Aktiengesellschaft

  公开号：US07517896B2

  公开（公告）日：2009-04-14

  The invention relates to compounds of formulae (II), (IV), and (VI) as shown below, wherein the several variable groups are as defined in the specification and claims. Processes for making these materials, and methods for using them in the synthesis of compounds for treatment of cardiovascular disorders and fibrotic disorders are also disclosed.

  本发明涉及以下式子的化合物（II），（IV）和（VI），其中各变量基团如规范和权利要求所定义。还公开了制备这些材料的过程以及在合成用于治疗心血管疾病和纤维化疾病的化合物的方法中使用它们的方法。
• Biphenyl compounds useful in the treatment or prevention of cardiovascular disorders
  申请人：Bayer Schering Pharma Aktiengellschaft

  公开号：US07998988B2

  公开（公告）日：2011-08-16

  The invention relates to biphenyl compounds of formula (I): wherein U, V and W together form a group of the formula *—CH═CH—CH<, *—CH2—CH2—CH< or *—CH2—CH2—N<, in which * means the point of linkage to the phenyl ring; A is O or CH2; and D, E, X, Y, Z, R1, R2, o, n, and p are as defined in the specification. The invention also relates to pharmaceutical compositions of the compound of the compounds. The compounds and pharmaceutical compositions of the invention can be used in the treatment or prevention of cardiovascular disorders.

  本发明涉及式(I)的联苯化合物：其中U、V和W共同形成公式*—CH═CH—CH<、*—CH2—CH2—CH<或*—CH2—CH2—N<的基团，其中*表示连接到苯环的连接点；A为O或CH2；D、E、X、Y、Z、R1、R2、o、n和p如规范中所定义。本发明还涉及所述化合物的制药组合物。本发明的化合物和制药组合物可用于治疗或预防心血管疾病。
• NOVEL AMINODICARBOXYLIC ACID DERIVATIVES HAVING PHARMACEUTICAL PROPERTIES
  申请人：Alonso-Alija Cristina

  公开号：US20100317854A1

  公开（公告）日：2010-12-16

  The invention relates to compounds of formulae (II), (IV), and (VI) as shown below, wherein the several variable groups are as defined in the specification and claims. Processes for making these materials, and methods for using them in the synthesis of compounds for treatment of cardiovascular disorders and fibrotic disorders are also disclosed.

  本发明涉及以下式子的化合物（II），（IV）和（VI），其中各个变量组在规范和要求中定义。还公开了制备这些材料的过程，以及在合成用于治疗心血管疾病和纤维化疾病的化合物的方法。