| 1598408-68-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1598408-68-4
• 化学式: C₁₉H₂₂N₂O₂
• 分子量: 310.396
• InChiKey: QEMUCPRKRQPVQJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.19
• 重原子数：
  23.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  55.56
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  、 4-氯-3-三氟甲基异氰酸苯酯 以 二氯甲烷 为溶剂， 反应 12.0h， 以86.2%的产率得到1-(4-(4-(2,6-dimethylmorpholinocarbamoyl)phenyl)phenyl)-3-(4-chloro-3-(trifluoromethyl)phenyl)urea
  参考文献：
  名称：

  Design, synthesis and evaluation of novel diaryl urea derivatives as potential antitumor agents

  摘要：

  A novel series of diaryl ureas containing different linker groups were designed and synthesized. Their in vitro antitumor activity against MX-1, A375, HepG2, Ketr3 and HT-29 was evaluated using the standard MIT assay. Compounds having a rigid linker group such as vinyl, ethynyl and phenyl showed significant inhibitory activity against a variety of cancer cell lines. Specifically, compound 23 with a phenyl linker group demonstrated broad-spectrum antitumor activity with IC50 values of 5.17-6.46 mu M against five tested tumor cell lines. Compound 23 is more potent than reference drug sorafenib (8.27-15.2 mu M), representing a promising lead for further optimization. (C) 2014 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2014.03.020
• 作为产物：
  描述：

  (2,6-dimethylmorpholino)(4'-nitro-[1,1'-biphenyl]-4-yl)methanone 在 5%-palladium/activated carbon 、 氢气 作用下， 以 四氢呋喃 为溶剂， 反应 6.0h， 以85.2%的产率得到
  参考文献：
  名称：

  Design, synthesis and evaluation of novel diaryl urea derivatives as potential antitumor agents

  摘要：

  A novel series of diaryl ureas containing different linker groups were designed and synthesized. Their in vitro antitumor activity against MX-1, A375, HepG2, Ketr3 and HT-29 was evaluated using the standard MIT assay. Compounds having a rigid linker group such as vinyl, ethynyl and phenyl showed significant inhibitory activity against a variety of cancer cell lines. Specifically, compound 23 with a phenyl linker group demonstrated broad-spectrum antitumor activity with IC50 values of 5.17-6.46 mu M against five tested tumor cell lines. Compound 23 is more potent than reference drug sorafenib (8.27-15.2 mu M), representing a promising lead for further optimization. (C) 2014 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2014.03.020