N-[3-(6-oxo-4-piperazin-1-yl-6H-pyridazin-1-ylmethyl)-2-methyl-phenyl]-4-(6-methoxy-pyridin-3-yl)-benzamide | 1103458-91-8

• 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: N-[3-(6-oxo-4-piperazin-1-yl-6H-pyridazin-1-ylmethyl)-2-methyl-phenyl]-4-(6-methoxy-pyridin-3-yl)-benzamide
• 英文别名: 4-(6-Methoxy-3-pyridyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-yl-pyridazin-1-yl)methyl]phenyl]benzamide；4-(6-methoxypyridin-3-yl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]benzamide
• CAS: 1103458-91-8
• 化学式: C₂₉H₃₀N₆O₃
• 分子量: 510.596
• InChiKey: IFWGJAXMPXZADJ-UHFFFAOYSA-N

物化性质

• 密度：
  1.28±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  38
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  99.2
• 氢给体数：
  2
• 氢受体数：
  7

安全信息

• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为产物：
  描述：

  N-[3-(5-chloro-6-oxo-4-piperazin-1-yl-6H-pyridazin-1-ylmethyl)-2-methyl-phenyl]-4-(6-methoxy-pyridin-3-yl)-benzamide 在 palladium 10% on activated carbon 、 一水合肼 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以7 mg的产率得到N-[3-(6-oxo-4-piperazin-1-yl-6H-pyridazin-1-ylmethyl)-2-methyl-phenyl]-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

文献信息

• IDENTIFICATION AND USE OF COMPOUNDS FOR TREATING PERSISTENT PAIN
  申请人：California Institute of Technology

  公开号：EP2462435A2

  公开（公告）日：2012-06-13
• [EN] IDENTIFICATION AND USE OF COMPOUNDS FOR TREATING PERSISTENT PAIN<br/>[FR] IDENTIFICATION ET UTILISATION DE COMPOSÉS DANS LE TRAITEMENT DE LA DOULEUR PERSISTANTE
  申请人：CALIFORNIA INST OF TECHN

  公开号：WO2011017564A2

  公开（公告）日：2011-02-10

  The present application provides methods and compositions that can be used to treat persistent pain and to identify compounds that can be used for treating persistent pain. More specifically, agonists of members of the Mrgpr receptor family, particularly agonists of MrgprXl, can identified and screened for use in treating persistent pain, such as pain caused by inflammation or nerve injury.
• 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.