N-(3-tert-butyl-5-(4-methyl-1H-imidazol-1-yl)phenyl)-4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino)benzamide | 1234798-70-9

• 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: N-(3-tert-butyl-5-(4-methyl-1H-imidazol-1-yl)phenyl)-4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino)benzamide
• 英文别名: N-(3-tert-butyl-5-(4-methyl-1H-imidazol-1-yl)phenyl)-4-methyl-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide；N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
• CAS: 1234798-70-9
• 化学式: C₃₀H₃₀N₆OS
• 分子量: 522.674
• InChiKey: YKDNQUNPTIJKCH-UHFFFAOYSA-N

物化性质

• 密度：
  1.24±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  38
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  113
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-氨基-4-甲基苯甲酸甲酯 在 氰基磷酸二乙酯 、 potassium carbonate 、 三乙胺 、 sodium hydroxide 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 9.08h， 生成 N-(3-tert-butyl-5-(4-methyl-1H-imidazol-1-yl)phenyl)-4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino)benzamide
  参考文献：
  名称：

  Hybrid compounds as new Bcr/Abl inhibitors

  摘要：

  A series of 2,4-disubstituted thiazole derivatives were designed and synthesized as new Bcr/Abl inhibitors by hybriding the structural moieties from FDA approved imatinib, nilotinib and dasatinib. The new inhibitors strongly suppressed the activity of Bcr/Abl kinase and potently inhibited the proliferation of K562 and KU812 leukemia cancer cells. Compound 4i displayed comparable potency with that of nilotinib in both biochemical kinase assay and cancer cell growth inhibition assay. These inhibitors might serve as lead compounds for further developing new anticancer drugs. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.02.029

文献信息

• Hybrid compounds as new Bcr/Abl inhibitors
  作者：Deping Wang、Zhang Zhang、Xiaoyun Lu、Yubing Feng、Kun Luo、Jirong Gan、Liu Yingxue、Junting Wan、Xiang Li、Fengxiang Zhang、Zhengchao Tu、Qian Cai、Xiaomei Ren、Ke Ding

  DOI：10.1016/j.bmcl.2011.02.029

  日期：2011.4

  A series of 2,4-disubstituted thiazole derivatives were designed and synthesized as new Bcr/Abl inhibitors by hybriding the structural moieties from FDA approved imatinib, nilotinib and dasatinib. The new inhibitors strongly suppressed the activity of Bcr/Abl kinase and potently inhibited the proliferation of K562 and KU812 leukemia cancer cells. Compound 4i displayed comparable potency with that of nilotinib in both biochemical kinase assay and cancer cell growth inhibition assay. These inhibitors might serve as lead compounds for further developing new anticancer drugs. (C) 2011 Elsevier Ltd. All rights reserved.