| 1263472-35-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• CAS: 1263472-35-0
• 化学式: C₁₇H₂₂N₄O₂
• 分子量: 314.387
• InChiKey: RJNLFICZMBOWDQ-OAHLLOKOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.53
• 重原子数：
  23.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  70.25
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 lithium hydroxide monohydrate 、 水 作用下， 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Novel serotonin type 3 receptor partial agonists for the potential treatment of irritable bowel syndrome

  摘要：

  Serotonin type 3 (5-HT(3)) receptor partial agonists are being targeted as potential new drugs for the treatment of irritable bowel syndrome (IBS). Two new chemical series bearing indazole and indole cores have exhibited nanomolar binding affinity for the h5-HT(3)A receptor. A range of partial agonist activities in HEK cells heterologously expressing the h5-HT(3)A receptor were measured for the indazole series. Excellent 5-HT(3) receptor selectivity, favorable in vitro metabolic stability and CYP inhibition properties, and good oral in vivo potency in the murine von Bezold-Jarisch reflex model is exemplified thereby indicating the series to have potential utility as improved IBS agents. (C) 2010 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2010.11.080
• 作为产物：
  描述：

  3-甲酸基-4-吲唑羧酸甲酯 、 (S)-1-azabicyclo[2.2.2]oct-3-ylamine dihydrochloride 在 三乙酰氧基硼氢化钠 、 溶剂黄146 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Novel serotonin type 3 receptor partial agonists for the potential treatment of irritable bowel syndrome

  摘要：

  Serotonin type 3 (5-HT(3)) receptor partial agonists are being targeted as potential new drugs for the treatment of irritable bowel syndrome (IBS). Two new chemical series bearing indazole and indole cores have exhibited nanomolar binding affinity for the h5-HT(3)A receptor. A range of partial agonist activities in HEK cells heterologously expressing the h5-HT(3)A receptor were measured for the indazole series. Excellent 5-HT(3) receptor selectivity, favorable in vitro metabolic stability and CYP inhibition properties, and good oral in vivo potency in the murine von Bezold-Jarisch reflex model is exemplified thereby indicating the series to have potential utility as improved IBS agents. (C) 2010 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2010.11.080