(S)-4-benzyl-1-((S)-1-((S)-2-(((S)-5-(naphthalen-2-ylmethyl)-2-thioxoimidazolidin-1-yl)methyl)pyrrolidin-1-yl)-3-phenylpropan-2-yl)-3-phenethylimidazolidine-2-thione | 1187044-81-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: (S)-4-benzyl-1-((S)-1-((S)-2-(((S)-5-(naphthalen-2-ylmethyl)-2-thioxoimidazolidin-1-yl)methyl)pyrrolidin-1-yl)-3-phenylpropan-2-yl)-3-phenethylimidazolidine-2-thione
• CAS: 1187044-81-0
• 化学式: C₄₆H₅₁N₅S₂
• 分子量: 738.076
• InChiKey: NZNNOUHCLWKLGM-ITMZJIMRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.77
• 重原子数：
  53.0
• 可旋转键数：
  14.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  24.99
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  苯乙酸 、 BOC-L-脯氨酸 、 、 BOC-L-苯丙氨酸 、 N,N'-硫羰基二咪唑 生成 (S)-4-benzyl-1-((S)-1-((S)-2-(((S)-5-(naphthalen-2-ylmethyl)-2-thioxoimidazolidin-1-yl)methyl)pyrrolidin-1-yl)-3-phenylpropan-2-yl)-3-phenethylimidazolidine-2-thione
  参考文献：
  名称：

  Parallel synthesis of chiral pentaamines and pyrrolidine containing bis-heterocyclic libraries. Multiple scaffolds with multiple building blocks: A double diversity for the identification of new antitubercular compounds

  摘要：

  Combinatorial chemistry offers a unique opportunity for the synthesis and screening of large numbers of compounds and significantly enhances the prospect of finding new drugs. Collaborative efforts with the Tuberculosis Antimicrobial Acquisition & Coordinating Facility (TAACF), have led to the identification of submicromolar novel antitubercular hits. Chiral pentaamines and bis-heterocyclic compounds with 90-100% inhibition against Mycobacterium tuberculosis strain H(37)R(v) were identified. Some of the identified compounds are more active than the existing drug ethambutol. (C) 2009 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2009.07.010