1-(4-(2-(2-(3,4-dimethoxyphenylacetyl)hydrazinocarbonyl)pyridine-4-yloxy)phenyl)-3-(4-chloro-3-trifluoromethylphenyl)urea | 1610930-17-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(4-(2-(2-(3,4-dimethoxyphenylacetyl)hydrazinocarbonyl)pyridine-4-yloxy)phenyl)-3-(4-chloro-3-trifluoromethylphenyl)urea
• 英文别名: 1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]carbamoyl]pyridin-4-yl]oxyphenyl]urea；1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]carbamoyl]pyridin-4-yl]oxyphenyl]urea
• CAS: 1610930-17-0
• 化学式: C₃₀H₂₅ClF₃N₅O₆
• 分子量: 644.007
• InChiKey: KVHCJZGOVHPWFF-UHFFFAOYSA-N

物化性质

• 沸点：
  739.8±60.0 °C(Predicted)
• 密度：
  1.429±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  45
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  140
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  索拉非尼布杂质 在 一水合肼 、 三乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 二氯甲烷 、 氘代甲醇-d 、 N,N-二甲基甲酰胺 为溶剂， 反应 22.0h， 生成 1-(4-(2-(2-(3,4-dimethoxyphenylacetyl)hydrazinocarbonyl)pyridine-4-yloxy)phenyl)-3-(4-chloro-3-trifluoromethylphenyl)urea
  参考文献：
  名称：

  Synthesis and in vitro cytotoxic activities of sorafenib derivatives

  摘要：

  A series of novel sorafenib derivatives have been designed and synthesized. The cytotoxic activities of these compounds were tested in three tumor cell lines. Most of the compounds showed potent antiproliferative activity against the tested cell lines with IC50 = 0-20 mu mol/L. Some compounds demonstrated competitive antiproliferative activities to sorafenib against all three cancer cell lines. Among them, compound 5g demonstrated significant inhibitory activity against A549, ACHN and MDA-MB-231 cell lines with IC50 values of 1.29, 1.99, 3.11 mu mol/L, respectively. (C) 2014 Zhi-Qiang Feng. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2014.03.020