TPI-1343-239 | 1348198-25-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: TPI-1343-239
• 英文别名: (2S)-N2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenyl-propyl]amino]-3-phenyl-propyl]pyrrolidin-2-yl]methyl]-3-phenyl-propane-1,2-diamine；(2S)-2-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]amino]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-3-phenylpropane-1,2-diamine
• CAS: 1348198-25-3
• 化学式: C₄₄H₆₃N₅
• 分子量: 662.018
• InChiKey: CPOJICQVFYAMTH-QPMPJUHGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.5
• 重原子数：
  49
• 可旋转键数：
  19
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  65.4
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  Methyl 7-hydroxythieno[2,3-b]pyrazine-6-carboxylate 、 BOC-L-脯氨酸 、 BOC-L-苯丙氨酸 、 1-金刚烷乙酸 生成 TPI-1343-239
  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

文献信息

• 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
  作者：Adel Nefzi、Jon Appel、Sergey Arutyunyan、Richard A. Houghten

  DOI：10.1016/j.bmcl.2009.07.010

  日期：2009.9

  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.