1-(3-morpholinophenyl)guanidine nitrate | 1350816-28-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: 1-(3-morpholinophenyl)guanidine nitrate
• 英文别名: 2-(3-Morpholin-4-ylphenyl)guanidine;nitric acid；2-(3-morpholin-4-ylphenyl)guanidine;nitric acid
• CAS: 1350816-28-2
• 化学式: C₁₁H₁₆N₄O*HNO₃
• 分子量: 283.287
• InChiKey: JUMKIWNJMVAMPU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.08
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  143
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-(3-morpholinophenyl)guanidine nitrate 、 8-chloro-4<(dimethylamino)methylidene>-3,4-dihydro-1H-1-benzazepine-2,5-dione 在 potassium carbonate 、 盐酸 作用下， 以 乙醇 、 甲醇 、 乙醚 为溶剂， 以10%的产率得到9-chloro-2-(3-morpholinophenylamino)-5H-benzo[b]pyrimido[4,5-d]azepin-6(7H)-one hydrochloride
  参考文献：
  名称：

  Discovery of a Potent and Orally Bioavailable Benzolactam-Derived Inhibitor of Polo-Like Kinase 1 (MLN0905)

  摘要：

  This article describes the discovery of a series of potent inhibitors of Polo-like kinase 1 (PLK1). Optimization of this benzolactam-derived chemical series produced an orally bioavailable inhibitor of PLK1 (12c, MLN0905). In vivo pharmacokinetic-pharmacodynamic experiments demonstrated prolonged mitotic arrest after oral administration of 12c to tumor bearing nude mice. A subsequent efficacy study in nude mice achieved tumor growth inhibition or regression in a human colon tumor (HT29) xenograft model.

  DOI：

  10.1021/jm2011172
• 作为产物：
  描述：

  氰胺 、 硝酸 、 3-(4-吗啉基)苯胺 以 乙醇 、 水 为溶剂， 以50%的产率得到1-(3-morpholinophenyl)guanidine nitrate
  参考文献：
  名称：

  Discovery of a Potent and Orally Bioavailable Benzolactam-Derived Inhibitor of Polo-Like Kinase 1 (MLN0905)

  摘要：

  This article describes the discovery of a series of potent inhibitors of Polo-like kinase 1 (PLK1). Optimization of this benzolactam-derived chemical series produced an orally bioavailable inhibitor of PLK1 (12c, MLN0905). In vivo pharmacokinetic-pharmacodynamic experiments demonstrated prolonged mitotic arrest after oral administration of 12c to tumor bearing nude mice. A subsequent efficacy study in nude mice achieved tumor growth inhibition or regression in a human colon tumor (HT29) xenograft model.

  DOI：

  10.1021/jm2011172