2-(3-amino-2-methylbenzyl)-4,5-dichloropyridazin-3-one | 1103458-53-2

• 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: 2-(3-amino-2-methylbenzyl)-4,5-dichloropyridazin-3-one
• 英文别名: 2-[(3-Amino-2-methylphenyl)methyl]-4,5-dichloropyridazin-3-one
• CAS: 1103458-53-2
• 化学式: C₁₂H₁₁Cl₂N₃O
• 分子量: 284.145
• InChiKey: LHPCBWUTPWRPIL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  58.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(6-甲氧基-3-吡啶基)苯甲酸 、 2-(3-amino-2-methylbenzyl)-4,5-dichloropyridazin-3-one 在 N-羟基-7-氮杂苯并三氮唑 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 以1 g的产率得到N-[3-(4,5-dichloro-6-oxo-6H-pyridazin-1-ylmethyl)-2-methylphenyl]-4-(6-methoxy-pyridin-3-yl)-benzamide
  参考文献：
  名称：

  The Discovery of a Selective, Small Molecule Agonist for the Mas-Related Gene X1 Receptor

  摘要：

  The novel 7-transmembrane receptor MrgX1 is located predominantly in the dorsal root ganglion and has consequently been implicated in the perception of pain. Here we describe the discovery and optimization of a small molecule agonist and initial docking studies of this ligand into the receptor in order to provide a suitable lead and tool compound for the elucidation of the physiological function of the receptor.

  DOI：

  10.1021/jm800962k
• 作为产物：
  描述：

  2-(3-nitro-2-methylbenzyl)-4,5-dichloropyridazin-3-one 在 tin(II) chloride dihydrate 作用下， 以 乙醇 为溶剂， 以4 g的产率得到2-(3-amino-2-methylbenzyl)-4,5-dichloropyridazin-3-one
  参考文献：
  名称：

  The Discovery of a Selective, Small Molecule Agonist for the Mas-Related Gene X1 Receptor

  摘要：

  The novel 7-transmembrane receptor MrgX1 is located predominantly in the dorsal root ganglion and has consequently been implicated in the perception of pain. Here we describe the discovery and optimization of a small molecule agonist and initial docking studies of this ligand into the receptor in order to provide a suitable lead and tool compound for the elucidation of the physiological function of the receptor.

  DOI：

  10.1021/jm800962k

文献信息

• The Discovery of a Selective, Small Molecule Agonist for the Mas-Related Gene X1 Receptor
  作者：Berthold Wroblowski、Mark J. Wigglesworth、Philip G. Szekeres、Graham D. Smith、Shahzad S. Rahman、Neville H. Nicholson、Alison I. Muir、Adrian Hall、Jag P. Heer、Stephen L. Garland、William J. Coates

  DOI：10.1021/jm800962k

  日期：2009.2.12

  The novel 7-transmembrane receptor MrgX1 is located predominantly in the dorsal root ganglion and has consequently been implicated in the perception of pain. Here we describe the discovery and optimization of a small molecule agonist and initial docking studies of this ligand into the receptor in order to provide a suitable lead and tool compound for the elucidation of the physiological function of the receptor.