3-[[2-Tert-butyl-5-chloro-4-[(6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• 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: 3-[[2-Tert-butyl-5-chloro-4-[(6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 化学式: C₂₈H₂₃ClN₁₀O₂S₂
• 分子量: 631.141
• InChiKey: FCGLBQQVWBBSPD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  43
• 可旋转键数：
  9
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  187
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  2-[2-Tert-butyl-4-(carboxymethoxy)-5-chlorophenoxy]acetic acid 在 三氯氧磷 作用下， 反应 4.33h， 生成 3-[[2-Tert-butyl-5-chloro-4-[(6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
  参考文献：
  名称：

  New bis-aminomercaptotriazoles and bis-triazolothiadiazoles as possible anticancer agents

  摘要：

  A series of bis-phenoxyacetic acids 2 were prepared starting from corresponding unsubstituted/substituted 1,4-quinols 1. The fusion of bis-phenoxyacetic acids 2 with thiocarbohydrazide gave the corresponding bis-[4-amino-5-mercapto-1,2,4-triazol-3-yl-methyleneoxy]phenylenes (3) in a one pot reaction. The reaction of bis-triazoles 3 with various reagents afforded N-bridged heterocycles 4-6 in good yields. The newly synthesised compounds were screened for their anticancer activity against a panel of 60 cell lines derived from seven cancer types namely, lung, colon, melanoma, renal, ovarian, CNS and leukemia. Some of the tested compounds showed promising anticancer properties.

  DOI：

  10.1016/s0223-5234(02)01358-2

文献信息

• New bis-aminomercaptotriazoles and bis-triazolothiadiazoles as possible anticancer agents
  作者：B Shivarama Holla、K Narayana Poojary、B Sooryanarayana Rao、M.K Shivananda

  DOI：10.1016/s0223-5234(02)01358-2

  日期：2002.6

  A series of bis-phenoxyacetic acids 2 were prepared starting from corresponding unsubstituted/substituted 1,4-quinols 1. The fusion of bis-phenoxyacetic acids 2 with thiocarbohydrazide gave the corresponding bis-[4-amino-5-mercapto-1,2,4-triazol-3-yl-methyleneoxy]phenylenes (3) in a one pot reaction. The reaction of bis-triazoles 3 with various reagents afforded N-bridged heterocycles 4-6 in good yields. The newly synthesised compounds were screened for their anticancer activity against a panel of 60 cell lines derived from seven cancer types namely, lung, colon, melanoma, renal, ovarian, CNS and leukemia. Some of the tested compounds showed promising anticancer properties.