N-[(2S,3R)-4-[1-[3-[(dipropylamino)methyl]-4-hydroxyphenyl]ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide | 1422208-12-5

• 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-[(2S,3R)-4-[1-[3-[(dipropylamino)methyl]-4-hydroxyphenyl]ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• CAS: 1422208-12-5
• 化学式: C₃₇H₅₃N₅O₃
• 分子量: 615.86
• InChiKey: MIRXJTKGBUPTME-PKRBPSIHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  45
• 可旋转键数：
  16
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  91.3
• 氢给体数：
  4
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (2S,3R)-N-tert-butyloxycarbonyl-2-amino-3-hydroxy-1-phenyl-4-nitrobutane 在 N-乙基吗啉 、 titanium(IV) isopropylate 、 盐酸 、 sodium tetrahydroborate 、 palladium 10% on activated carbon 、 甲酸铵 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 1,4-二氧六环 、 甲醇 、 二氯甲烷 、 二甲基亚砜 为溶剂， 反应 71.0h， 生成 N-[(2S,3R)-4-[1-[3-[(dipropylamino)methyl]-4-hydroxyphenyl]ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
  参考文献：
  名称：

  Novel in vivo active anti-malarials based on a hydroxy-ethyl-amine scaffold

  摘要：

  A novel series of anti-malarials, based on a hydroxy-ethyl-amine scaffold, initially identified as peptidomimetic protease inhibitors is described. Combination of the hydroxy-ethyl-amine anti-malarial phramacophore with the known Mannich base pharmacophore of amodiaquine (57) resulted in promising in vivo active novel derivatives. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.11.118

文献信息

• Novel in vivo active anti-malarials based on a hydroxy-ethyl-amine scaffold
  作者：Claire-Lise Ciana、Romain Siegrist、Hamed Aissaoui、Léo Marx、Sophie Racine、Solange Meyer、Christoph Binkert、Ruben de Kanter、Christoph Fischli、Sergio Wittlin、Christoph Boss

  DOI：10.1016/j.bmcl.2012.11.118

  日期：2013.2

  A novel series of anti-malarials, based on a hydroxy-ethyl-amine scaffold, initially identified as peptidomimetic protease inhibitors is described. Combination of the hydroxy-ethyl-amine anti-malarial phramacophore with the known Mannich base pharmacophore of amodiaquine (57) resulted in promising in vivo active novel derivatives. (c) 2012 Elsevier Ltd. All rights reserved.