2-((3-o-tolylthioureido)carbonyl)phenyl acetate | 298206-56-1

• 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: 2-((3-o-tolylthioureido)carbonyl)phenyl acetate
• 英文别名: 2-{[(2-Toluidinocarbothioyl)amino]carbonyl}phenyl acetate；[2-[(2-methylphenyl)carbamothioylcarbamoyl]phenyl] acetate
• CAS: 298206-56-1
• 化学式: C₁₇H₁₆N₂O₃S
• 分子量: 328.392
• InChiKey: REVJWCANWBEJLF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  99.5
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  阿司匹林 在 三光气 作用下， 以 甲醚 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 2-((3-o-tolylthioureido)carbonyl)phenyl acetate
  参考文献：
  名称：

  Synthesis and In Vitro Anticancer Activity of Novel 2-((3-thioureido)carbonyl) phenyl Acetate Derivatives

  摘要：

  新简化的阿司匹林衍生物被开发出来，通过使用红外光谱、核磁共振氢谱、碳谱和元素分析技术进行表征，并在人癌细胞系中评估了其抗癌活性。结果显示，大部分化合物对体外T-急性淋巴母细胞白血病细胞系Molt-4、慢性髓性白血病细胞系K-562、急性髓细胞白血病细胞系HL-60、人乳腺癌细胞系MCF-7、人肝癌细胞系HepG-2和人肺癌细胞系A-549表现出生长抑制效应。观察到其中一些化合物，特别是5i，显示出显著的抗癌活性，其对三种白血病细胞的IC50值在11.12至19.25 µmol·L-1之间，抗白血病活性强于对照药物氟尿嘧啶。因此，这些化合物可能构成一类新型的抗癌药物，值得进一步研究。

  DOI：

  10.2174/15701808113106660075

文献信息

• Pharmaceutical Compositions For and Methods of Inhibiting Hcv
  申请人：Huang Mingjun

  公开号：US20080207760A1

  公开（公告）日：2008-08-28

  The present invention relates generally to replicase complex defect inducers and pharmaceutical compositions containing such inducers. Methods of developing mutants that are resistant to replicase complex defect inducers are also provided. Further included are mutants that can be used in screening for replicase complex defect inducers. Methods of screening test compounds for the ability to induce the formation of replicase complex defects are also described. Also included are methods of inhibition of HCV replication by replicase complex defect inducers.
• Synthesis and In Vitro Anticancer Activity of Novel 2-((3-thioureido)carbonyl) phenyl Acetate Derivatives
  作者：Lin Xiong、Ya-Qin Gao、Chu-E Niu、Hong-Bo Wang、Wei-Hong Li

  DOI：10.2174/15701808113106660075

  日期：2013.12.31

  Novel simplified Aspirin derivatives were developed, characterized by using IR, 1H NMR, 13C NMR and elemental analysis techniques and evaluated for anticancer activity in human cell lines. The results revealed that most of the compounds exhibited inhibitory effects of growth of cancer cell lines in vitro against T-acute lymphoblastic leukemia cell lines Molt-4, chronic myclogenous leukemia cell lines K-562, acute myelocytic leukemia cells lines HL-60, human breast cancer cell lines MCF-7, human hepatic carcinoma cell lines HepG-2 and human lung cancer cell lines A-549. It was observed that some of these compounds exhibited significant anticancer activity particularly 5i which had stronger antileukemia activity with IC50 values ranging from 11.12 to 19.25 µmol·L-1 against 3 leukemia cells than control fluorouracil, so some of the compounds may constitute a novel class of anticancer medicines, which deserves further study.

  新简化的阿司匹林衍生物被开发出来，通过使用红外光谱、核磁共振氢谱、碳谱和元素分析技术进行表征，并在人癌细胞系中评估了其抗癌活性。结果显示，大部分化合物对体外T-急性淋巴母细胞白血病细胞系Molt-4、慢性髓性白血病细胞系K-562、急性髓细胞白血病细胞系HL-60、人乳腺癌细胞系MCF-7、人肝癌细胞系HepG-2和人肺癌细胞系A-549表现出生长抑制效应。观察到其中一些化合物，特别是5i，显示出显著的抗癌活性，其对三种白血病细胞的IC50值在11.12至19.25 µmol·L-1之间，抗白血病活性强于对照药物氟尿嘧啶。因此，这些化合物可能构成一类新型的抗癌药物，值得进一步研究。