N-butyl-4-[4-[4-(N-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzamidine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: N-butyl-4-[4-[4-(N-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzamidine
• 英文别名: N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
• 化学式: C₂₆H₃₈N₆
• 分子量: 434.628
• InChiKey: MUJHQBQAGZJGTP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  32
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  83.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  对氟苯腈 在 盐酸 、 乙醇 、 potassium carbonate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 104.0h， 生成 N-butyl-4-[4-[4-(N-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzamidine
  参考文献：
  名称：

  Antitumor and Anti-Pneumocystis Carinii Activities of Novel Bisbenzamidines

  摘要：

  Among a library of 17 bisbenzamidines connected with various linkers, compounds with a flexible pentanediamide (10) or hexanediamide (12) linker were the most potent derivatives against rat Pneumocystis carinii (IC50 values of 3 and 2 nM, respectively) and had the highest selectivity index ratios (GI(50) of human tumor cells/IC50 of rat P. carinii cells) of > 10(4). Seven compounds caused 50% growth inhibition (GI(50)) of tumor cells at concentrations of < 100 mu M while the remaining ten were not cytotoxic. DNA binding affinity (Delta T-m) of the tested compounds did not correlate with either their anti-P. carinii activity or cytotoxicity.

  DOI：

  10.1007/s00044-005-0130-2

文献信息

• Bisbenzamidines and bisbenzamidoximes for the treatment of human African trypanosomiasis
  申请人：HUANG Tien L.

  公开号：US20100267702A1

  公开（公告）日：2010-10-21

  Disclosed are bisbenzamidine and bisbenzamidoxime compounds useful for treatment of trypanosomiasis. The compounds disclosed are useful for treating mammals infected with parasitic hemoflagellates, in particular Trypanosoma brucei gambiense and Trypanosoma brucei rhodesiense.

  本发明涉及双苯基胍和双苯基胍肟类化合物，用于治疗锥虫病。所公开的化合物可用于治疗感染寄生性血液滴虫的哺乳动物，特别是甘比亚锥虫和罗德西亚锥虫。
• Antitumor and Anti-Pneumocystis Carinii Activities of Novel Bisbenzamidines
  作者：Jean Jacques Vanden Eynde、Annie Mayence、Melissa T. Johnson、Tien L. Huang、Margaret S. Collins、Sandra Rebholz、Peter D. Walzer、Melanie T. Cushion、Isaac O. Donkor

  DOI：10.1007/s00044-005-0130-2

  日期：2005.4

  Among a library of 17 bisbenzamidines connected with various linkers, compounds with a flexible pentanediamide (10) or hexanediamide (12) linker were the most potent derivatives against rat Pneumocystis carinii (IC50 values of 3 and 2 nM, respectively) and had the highest selectivity index ratios (GI(50) of human tumor cells/IC50 of rat P. carinii cells) of > 10(4). Seven compounds caused 50% growth inhibition (GI(50)) of tumor cells at concentrations of < 100 mu M while the remaining ten were not cytotoxic. DNA binding affinity (Delta T-m) of the tested compounds did not correlate with either their anti-P. carinii activity or cytotoxicity.