3-氨基-4-[4-[(2-氨基-4-甲脒基-苯基)氨基]丁基氨基]苯甲脒 | 125880-86-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 3-氨基-4-[4-[(2-氨基-4-甲脒基-苯基)氨基]丁基氨基]苯甲脒
• 英文名称: 4,4'-(1,4-Butanediyldiimino)bis-(3-aminobenzenecarboximidamide)
• 英文别名: 3-amino-4-[4-(2-amino-4-carbamimidoylanilino)butylamino]benzenecarboximidamide
• CAS: 125880-86-6
• 化学式: C₁₈H₂₆N₈
• 分子量: 354.458
• InChiKey: UXVWYINPGXCLNB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  26
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  176
• 氢给体数：
  8
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-Amino-4-[4-(2-amino-4-cyanoanilino)butylamino]benzonitrile 在 盐酸 、 氨 作用下， 以 1,4-二氧六环 为溶剂， 反应 552.0h， 生成 3-氨基-4-[4-[(2-氨基-4-甲脒基-苯基)氨基]丁基氨基]苯甲脒
  参考文献：
  名称：

  Analogs of 1,5-bis(4-amidinophenoxy)pentane (pentamidine) in the treatment of experimental Pneumocystis carinii pneumonia

  摘要：

  A series of 33 analogues of the anti-Pneumocystis carinii drug 1,5-bis(4-amidinophenoxy)pentane (pentamidine) was synthesized for screening against a rat model of P. carinii pneumonia (PCP). Twenty-five of the compounds showed efficacy against PCP when compared to a saline-treated control group. Two compounds, 1,4-bis(4-amidinophenoxy)butane (butamidine, 6) and 1,3-bis(4-amidino-2-methoxyphenoxy)propane (DAMP, 16), were statistically more effective than the parent drug in treating PCP in the rat model of infection. In addition to their activity against PCP, the compounds were also evaluated for antitrypsin activity, ability to inhibit thymidylate synthetase, affinity for DNA, and toxicity. No correlation was observed between the tested molecular interactions of the diamidines and their effectiveness against PCP.

  DOI：

  10.1021/jm00166a026

文献信息

• Analogs of 1,5-bis(4-amidinophenoxy)pentane (pentamidine) in the treatment of experimental Pneumocystis carinii pneumonia
  作者：Richard R. Tidwell、Susan Kilgore Jones、J. Dieter Geratz、Kwasi A. Ohemeng、Michael Cory、James Edwin Hall

  DOI：10.1021/jm00166a026

  日期：1990.4

  A series of 33 analogues of the anti-Pneumocystis carinii drug 1,5-bis(4-amidinophenoxy)pentane (pentamidine) was synthesized for screening against a rat model of P. carinii pneumonia (PCP). Twenty-five of the compounds showed efficacy against PCP when compared to a saline-treated control group. Two compounds, 1,4-bis(4-amidinophenoxy)butane (butamidine, 6) and 1,3-bis(4-amidino-2-methoxyphenoxy)propane (DAMP, 16), were statistically more effective than the parent drug in treating PCP in the rat model of infection. In addition to their activity against PCP, the compounds were also evaluated for antitrypsin activity, ability to inhibit thymidylate synthetase, affinity for DNA, and toxicity. No correlation was observed between the tested molecular interactions of the diamidines and their effectiveness against PCP.