N,N'-Bis-(5-{5-[5-(2-carbamimidoyl-ethylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl]-1-methyl-1H-pyrrol-3-ylcarbamoyl}-1-methyl-1H-pyrrol-3-yl)-succinamide; hydrochloride | 121541-98-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N,N'-Bis-(5-{5-[5-(2-carbamimidoyl-ethylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl]-1-methyl-1H-pyrrol-3-ylcarbamoyl}-1-methyl-1H-pyrrol-3-yl)-succinamide; hydrochloride
• CAS: 121541-98-8
• 化学式: C₄₆H₅₆N₁₈O₈*2ClH
• 分子量: 1061.99
• InChiKey: HBRRXOAEIBRTEF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.62
• 重原子数：
  73.0
• 可旋转键数：
  21.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  362.12
• 氢给体数：
  12.0
• 氢受体数：
  16.0

反应信息

• 作为产物：
  描述：

  β-(1-Methyl-4-<1-methyl-4-(1-methyl-4-nitropyrryl-(2)-carbonylamino)-pyrryl-(2)-carbonylamino>-pyrryl-(2)-carbonylamino)-propionamidin 在 钯 氢气 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 6.0h， 生成 N,N'-Bis-(5-{5-[5-(2-carbamimidoyl-ethylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl]-1-methyl-1H-pyrrol-3-ylcarbamoyl}-1-methyl-1H-pyrrol-3-yl)-succinamide; hydrochloride
  参考文献：
  名称：

  Anti-HIV-I activity of linked lexitropsins

  摘要：

  Five groups of lexitropsin oligopeptides have been synthesized that are structurally related to the natural antiviral agents netropsin and distamycin and bearing two such moieties joined by flexible or rigid linkers. Inhibitory activity of these types of agents against murine leukemia retrovirus (MuLV) led to an evaluation of their inhibition of HIV-I in cell culture. The antiretroviral activity of the five different classes of lexitropsins is discussed in terms of their structural differences.

  DOI：

  10.1021/jm00093a023

文献信息

• Novel linked antiviral and antitumor agents related to netropsin and distamycin: synthesis and biological evaluation
  作者：J. William Lown、Krzysztof Krowicki、Jan Balzarini、Robert A. Newman、Erik De Clercq

  DOI：10.1021/jm00130a024

  日期：1989.10

  have been synthesized which are structurally related to the natural antiviral antitumor antibiotics netropsin and distamycin bearing two such moieties linked by polymethylene bridges. Cytostatic activity against both human and murine tumor cell lines and their in vitro activity against a range of viruses are reported. Enhanced antiviral activity was obtained against vaccinia virus. As a result of the

  合成了一组寡肽，其在结构上与天然抗病毒抗肿瘤抗生素netropsin和distamycin有关，带有通过聚亚甲基桥连接的两个这样的部分。据报道，对人和鼠肿瘤细胞系均具有细胞抑制活性，并且它们对多种病毒具有体外活性。获得了针对牛痘病毒的增强的抗病毒活性。由于引入了多亚甲基接头[（CH2）n，n = 1、2和6-8]，与母体化合物netropsin和distamycin相比，其抗肿瘤和抗痘苗病毒的活性均显着增强。讨论了这些试剂的生物学活性，既涉及其结构差异，也涉及其与双链DNA的小沟结合。