3-(1-methyl-4-<1-methyl-4<4-(2-<7,10,12-trimethyl-6H-<1,3>oxazolo<5,4-c>pyrido<3,4-g>-carbazole>)butylcarboxamido>pyrrole-2-carboxamido>pyrrole-2-carboxamido)propionamidine bis-(acetate) | 130861-47-1

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 3-(1-methyl-4-<1-methyl-4<4-(2-<7,10,12-trimethyl-6H-<1,3>oxazolo<5,4-c>pyrido<3,4-g>-carbazole>)butylcarboxamido>pyrrole-2-carboxamido>pyrrole-2-carboxamido)propionamidine bis-(acetate)
• 英文别名: N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[5-(13,17,20-trimethyl-6-oxa-4,11-diaza-17-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaen-5-yl)pentanoylamino]pyrrole-2-carboxamide;acetate
• CAS: 130861-47-1
• 化学式: C₂H₃O₂*C₃₉H₄₃N₁₀O₄
• 分子量: 774.88
• InChiKey: KJZGCRIWPCUYEO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.15
• 重原子数：
  57.0
• 可旋转键数：
  12.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  232.86
• 氢给体数：
  6.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  6-氨基己酸 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.5h， 生成 3-(1-methyl-4-<1-methyl-4<4-(2-<7,10,12-trimethyl-6H-<1,3>oxazolo<5,4-c>pyrido<3,4-g>-carbazole>)butylcarboxamido>pyrrole-2-carboxamido>pyrrole-2-carboxamido)propionamidine bis-(acetate)
  参考文献：
  名称：

  Synthesis, DNA binding and biological activity of oxazolopyridocarbazole-netropsin hybrid molecules

  摘要：

  A series of bifunctional molecules have been synthesized which result from the combination of a DNA sequence-specific ligand (netropsin) coupled to an intercalator moiety (OPC). The binding constants to double-stranded polynucleotides as well as the cytostatic activity against both murine and human tumor cell lines and the in vitro activity against a range of DNA and RNA viruses (including human immunodeficiency virus) have been determined for these novel molecules. All of them retain the DNA binding affinity of netropsin but with a notable decrease of A-T sequence selectivity. They did not show in vitro antiviral activity. On the other hand, these compounds demonstrated enhanced cytostatic activity against both human and murine tumor cell lines.

  DOI：

  10.1016/0223-5234(91)90143-b