N-(2-chloro-6-methylphenyl)-5-(6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinazolin-4-ylamino)benzo[b]thiophene-2-carboxamide | 1357387-38-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: N-(2-chloro-6-methylphenyl)-5-(6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinazolin-4-ylamino)benzo[b]thiophene-2-carboxamide
• 英文别名: N-(2-chloro-6-methylphenyl)-5-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-2-carboxamide
• CAS: 1357387-38-2
• 化学式: C₃₃H₃₅ClN₆O₃S
• 分子量: 631.198
• InChiKey: IIYULCFWAWIAEA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  44
• 可旋转键数：
  10
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  120
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  苯甲酸,4-(3-氯丙氧基)-3-甲氧基-,甲基酯 在 氯化亚砜 、 硝酸 、 乙酸酐 、 铁粉 、 溶剂黄146 、 potassium iodide 作用下， 以 乙醇 、 溶剂黄146 、 乙酸乙酯 、 N,N-二甲基甲酰胺 、 异丙醇 为溶剂， 反应 23.5h， 生成 N-(2-chloro-6-methylphenyl)-5-(6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinazolin-4-ylamino)benzo[b]thiophene-2-carboxamide
  参考文献：
  名称：

  Design, synthesis, and in vitro antiproliferative activity of novel Dasatinib derivatives

  摘要：

  Two series of novel Dasatinib derivatives have been designed and synthesized, with their in vitro cytostatic effect screened on human chronic myeloid leukemia cell line K562 and human myeloid leukemia cell line U937. Some target compounds demonstrated significant inhibitory activities against both cell lines. Compared to the contrast drug Dasatinib, 1b, 1c, 1d, 1e and 1f were found to demonstrate more potent antitumor activities. The structures of all the newly synthesized compounds were determined by H-1 NMR and C-13 NMR. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.12.070

文献信息

• Design, synthesis, and in vitro antiproliferative activity of novel Dasatinib derivatives
  作者：Jin Cai、Shaoning Zhang、Ming Zheng、Xiaoqing Wu、Junqing Chen、Min Ji

  DOI：10.1016/j.bmcl.2011.12.070

  日期：2012.1

  Two series of novel Dasatinib derivatives have been designed and synthesized, with their in vitro cytostatic effect screened on human chronic myeloid leukemia cell line K562 and human myeloid leukemia cell line U937. Some target compounds demonstrated significant inhibitory activities against both cell lines. Compared to the contrast drug Dasatinib, 1b, 1c, 1d, 1e and 1f were found to demonstrate more potent antitumor activities. The structures of all the newly synthesized compounds were determined by H-1 NMR and C-13 NMR. (C) 2011 Elsevier Ltd. All rights reserved.