4-{[(5-butyl-2-isobutoxy-6-phenyl-pyrimidin-4-ylmethyl)-(2,3-dihydro-benzo[1,4]dioxin-6-ylmethyl)-amino]-methyl}-benzoic acid | 610285-08-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 4-{[(5-butyl-2-isobutoxy-6-phenyl-pyrimidin-4-ylmethyl)-(2,3-dihydro-benzo[1,4]dioxin-6-ylmethyl)-amino]-methyl}-benzoic acid
• 英文别名: 4-[[[5-butyl-2-(2-methylpropoxy)-6-phenylpyrimidin-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid
• CAS: 610285-08-0
• 化学式: C₃₆H₄₁N₃O₅
• 分子量: 595.739
• InChiKey: BSXTUKMATXNPHM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  44
• 可旋转键数：
  14
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  94
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  4-{[(5-butyl-2-chloro-6-phenyl-pyrimidin-4-ylmethyl)-(2,3-dihydro-benzo[1,4]dioxin-6-ylmethyl)-amino]-methyl}-benzoic acid methyl ester 、 异丁醇 在 sodium hydride 、 水 、 溶剂黄146 作用下， 以 四氢呋喃 为溶剂， 反应 2.58h， 生成 4-{[(5-butyl-2-isobutoxy-6-phenyl-pyrimidin-4-ylmethyl)-(2,3-dihydro-benzo[1,4]dioxin-6-ylmethyl)-amino]-methyl}-benzoic acid
  参考文献：
  名称：

  [EN] NEW ARYL IMIDAZOLES AND RELATED COMPOUNDS AS C5A RECEPTOR MODULATORS
  [FR] ARYL IMIDAZOLES ET COMPOSES ASSOCIES, MODULATEURS DE RECEPTEUR C5A

  摘要：

  该发明提供了式（I）中的芳基取代咪唑、吡唑、吡啶和相关化合物，其中由式（A）表示的环系统是一个5成员杂芳基环系统，在该环系统中x为0，A从碳和杂原子氮、氧和硫中选择，E和G分别为碳或氮，前提是5成员杂芳基环系统不含超过3个杂原子或超过1个氧或硫原子，或者是一个6成员杂芳基环系统，在该环系统中x为1，A、B、E和G分别从碳和氮中选择，前提是6成员杂芳基环系统不含超过3个氮原子。其余变量Ar1、Ar2、R、R1、R2、R3、R4、R5、R6、y和z在此处定义。这些化合物是C5a受体的配体。该发明的优选化合物具有高亲和力结合到C5a受体，并且在C5a受体上表现为中性拮抗剂或逆激动剂活性。该发明还涉及包含这些化合物的药物组合物。它进一步涉及使用这些化合物治疗各种炎症和免疫系统疾病。

  公开号：

  WO2003082829A1

文献信息

• Aryl imidazoles and related compounds as C5a receptor modulators
  申请人：Neurogen Corporation

  公开号：US20040116424A1

  公开（公告）日：2004-06-17

  The invention provides Aryl substituted imidazoles, pyrazoles, pyridizines and related compounds of the Formula 1 where the ring system represented by 2 is a 5 membered heteroaryl ring system, in which x is 0, A is chosen from carbon and heteroatoms nitrogen, oxygen, and sulfur, and E and G are independently carbon or nitrogen, provided that the 5 membered heteroaryl ring system does not contain more than 3 heteroatoms or more than 1 oxygen or sulfur atom, or a 6 membered heteroaryl ring system, in which x is 1, A, B, E, and G are independently chosen from carbon and nitrogen, provided that the 6 membered heteroaryl ring system does not contain more than 3 nitrogen atoms. The remaining variables, Ar 1 , Ar 2 , R, R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , y and z are defined herein Such compounds are ligands of C5a receptors. Preferred compounds of the invention act bind to C5a receptors with high affinity and exhibit neutral antagonist or inverse agonist activity at C5a receptos. This invention also relates to pharmaceutical compositions comprising such compounds. It further relates to the use of such compounds in treating a variety of inflammatory and immune system disorders.

  本发明提供了Formula1的芳基取代咪唑，吡唑，吡啶并咪唑和相关化合物，其中由2表示的环系统是一个五元杂环芳基环系统，在其中x为0，A选择自碳和杂原子氮，氧和硫，并且E和G独立地为碳或氮，前提是五元杂环芳基环系统不含有超过3个杂原子或超过1个氧或硫原子，或者是一个六元杂环芳基环系统，在其中x为1，A，B，E和G独立地选择自碳和氮，前提是六元杂环芳基环系统不含有超过3个氮原子。其余变量，Ar1，Ar2，R，R1，R2，R3，R4，R5，R6，y和z在此定义。这些化合物是C5a受体的配体。本发明的优选化合物具有高亲和力结合C5a受体，并在C5a受体上表现出中和拮抗剂或反向激动剂活性。本发明还涉及包含这些化合物的制药组合物。它还涉及使用这些化合物治疗各种炎症和免疫系统紊乱。
• New Aryl Imidazoles and Related Compounds as C5a Receptor Modulators
  申请人：Luke P. George

  公开号：US20070208048A1

  公开（公告）日：2007-09-06

  The invention provides Aryl substituted imidazoles, pyrazoles, pyridizines and related compounds of the Formula where the ring system represented by is a 5 membered heteroaryl ring system, in which x is 0, A is chosen from carbon and heteroatoms nitrogen, oxygen, and sulfur, and E and G are independently carbon or nitrogen provided that the 5 membered heteroaryl ring system does not contain more than 3 heteroatoms or more than 1 oxygen or sulfur atom, or a 6 membered heteroaryl ring system, in which x is 1, A, B, E, and G are independently chosen from carbon and nitrogen, provided that the 6 membered heteroaryl ring system does not contain more than 3 nitrogen atoms. The remaining variables, Ar 1 , Ar 2 , R, R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , y and z are defined herein Such compounds are ligands of C5a receptors. Preferred compounds of the invention act bind to C5a receptors with high affinity and exhibit neutral antagonist or inverse agonist activity at C5a receptors. This invention also relates to pharmaceutical compositions comprising such compounds. It further relates to the use of such compounds in treating a variety of inflammatory and immune system disorders.

  本发明提供了Aryl取代的咪唑、吡唑、吡啶并相关化合物的公式，其中由环系表示的是一个5元杂环芳基环系，其中x为0，A选择自碳和杂原子氮、氧和硫，而E和G独立地为碳或氮，但5元杂环芳基环系不含有超过3个杂原子或超过1个氧或硫原子，或者是一个6元杂环芳基环系，其中x为1，A、B、E和G独立地选择自碳和氮，但6元杂环芳基环系不含有超过3个氮原子。其余变量Ar1、Ar2、R、R1、R2、R3、R4、R5、R6、y和z在此定义。这些化合物是C5a受体的配体。本发明的优选化合物具有高亲和力结合到C5a受体，并在C5a受体上表现出中性拮抗剂或反向激动剂活性。本发明还涉及包含这种化合物的制药组合物。它还涉及使用这些化合物治疗各种炎症和免疫系统疾病。
• NEW ARYL IMIDAZOLES AND RELATED COMPOUNDS AS C5A RECEPTOR MODULATORS
  申请人：Neurogen Corporation

  公开号：EP1490343A1

  公开（公告）日：2004-12-29
• US7186734B2
  申请人：——

  公开号：US7186734B2

  公开（公告）日：2007-03-06
• US8119665B2
  申请人：——

  公开号：US8119665B2

  公开（公告）日：2012-02-21