Decanoic acid (2-dimethylamino-ethyl)-{1-[3-(4-methoxy-phenyl)-4-oxo-3,4-dihydro-quinazolin-2-yl]-ethyl}-amide | 329190-30-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: Decanoic acid (2-dimethylamino-ethyl)-{1-[3-(4-methoxy-phenyl)-4-oxo-3,4-dihydro-quinazolin-2-yl]-ethyl}-amide
• 英文别名: N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]decanamide
• CAS: 329190-30-9
• 化学式: C₃₁H₄₄N₄O₃
• 分子量: 520.715
• InChiKey: RWRKPZJCRICMSC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  38
• 可旋转键数：
  15
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  65.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Decanoic acid (2-dimethylamino-ethyl)-{1-[3-(4-methoxy-phenyl)-4-oxo-3,4-dihydro-quinazolin-2-yl]-ethyl}-amide 在 三溴化硼 作用下， 以 甲醇 为溶剂， 生成 N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-hydroxyphenyl)-4-oxoquinazolin-2-yl]ethyl]decanamide
  参考文献：
  名称：

  Synthesis and structure–activity relationship of 3-phenyl-3H-quinazolin-4-one derivatives as CXCR3 chemokine receptor antagonists

  摘要：

  A series of 3-phenyl-3H-quinazolin-4-ones have been synthesized and tested for affinity and activity at the chemokine CXCR3 receptor. The most potent compound (1d) has been evaluated using radioligand binding and calcium mobilization assays and is considered a useful tool for further characterization of the CXCR3 receptor. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.070
• 作为产物：
  描述：

  2-(丙酰基氨基)苯甲酸 在 溴 、 sodium acetate 、 溶剂黄146 、 三乙胺 、 三氯化磷 作用下， 以 1,4-二氧六环 、 乙醇 、 甲苯 为溶剂， 生成 Decanoic acid (2-dimethylamino-ethyl)-{1-[3-(4-methoxy-phenyl)-4-oxo-3,4-dihydro-quinazolin-2-yl]-ethyl}-amide
  参考文献：
  名称：

  Synthesis and structure–activity relationship of 3-phenyl-3H-quinazolin-4-one derivatives as CXCR3 chemokine receptor antagonists

  摘要：

  A series of 3-phenyl-3H-quinazolin-4-ones have been synthesized and tested for affinity and activity at the chemokine CXCR3 receptor. The most potent compound (1d) has been evaluated using radioligand binding and calcium mobilization assays and is considered a useful tool for further characterization of the CXCR3 receptor. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.070

文献信息

• Heterocyclic compounds and methods for modulating CXCR3 function
  申请人：ChemoCentryx, Inc.

  公开号：EP1743891A1

  公开（公告）日：2007-01-17

  Compounds and compositions are provided that bind the CXCR3 chemokine receptor and which are useful for treating diseases associated with CXCR3 activity, such as multiple sclerosis.

  所提供的化合物和组合物与 CXCR3 趋化因子受体结合，可用于治疗与 CXCR3 活性相关的疾病，如多发性硬化症。
• Synthesis and structure–activity relationship of 3-phenyl-3H-quinazolin-4-one derivatives as CXCR3 chemokine receptor antagonists
  作者：Stefania Storelli、Pauline Verdijk、Dennis Verzijl、Henk Timmerman、Andrea C. van de Stolpe、Cornelis P. Tensen、Martine J. Smit、Iwan J.P. De Esch、Rob Leurs

  DOI：10.1016/j.bmcl.2005.03.070

  日期：2005.6

  A series of 3-phenyl-3H-quinazolin-4-ones have been synthesized and tested for affinity and activity at the chemokine CXCR3 receptor. The most potent compound (1d) has been evaluated using radioligand binding and calcium mobilization assays and is considered a useful tool for further characterization of the CXCR3 receptor. (c) 2005 Elsevier Ltd. All rights reserved.