4-[(2,4-dichlorobenzoyl)amino]-1-methyl-N-[1-methyl-5-({[1-methyl-5-({[3-(4-morpholinyl)propyl]amino}carbonyl)-1H-pyrrol-3-yl]amino}carbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2-carboxamide

• 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: 4-[(2,4-dichlorobenzoyl)amino]-1-methyl-N-[1-methyl-5-({[1-methyl-5-({[3-(4-morpholinyl)propyl]amino}carbonyl)-1H-pyrrol-3-yl]amino}carbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2-carboxamide
• 英文别名: 4-[(2,4-dichlorobenzoyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
• 化学式: C₃₂H₃₆Cl₂N₈O₅
• 分子量: 683.594
• InChiKey: SFJVFYZWRUISLR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  47
• 可旋转键数：
  11
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  144
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-amino-1-methyl-N-[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide 、 2,4-二氯苯甲酸 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 4-[(2,4-dichlorobenzoyl)amino]-1-methyl-N-[1-methyl-5-({[1-methyl-5-({[3-(4-morpholinyl)propyl]amino}carbonyl)-1H-pyrrol-3-yl]amino}carbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2-carboxamide
  参考文献：
  名称：

  An evaluation of Minor Groove Binders as anti- Trypanosoma brucei brucei therapeutics

  摘要：

  A series of 32, structurally diverse MGBs, derived from the natural product distamycin, was evaluated for activity against Trypanosoma brucei brucei. Four compounds have been found to possess significant activity, in the nanomolar range, and represent hits for further optimisation towards novel treatments for Human and Animal African Trypanosomiases. Moreover, SAR indicates that the head group linking moiety is a significant modulator of biological activity. (C) 2016 The Authors. Published by Elsevier Masson SAS. This is an open access article under the CC BY license (http://creativecommons.orgilicensesiby/4.0/).

  DOI：

  10.1016/j.ejmech.2016.03.064

文献信息

• An evaluation of Minor Groove Binders as anti- Trypanosoma brucei brucei therapeutics
  作者：Fraser J. Scott、Abedawn I. Khalaf、Federica Giordani、Pui Ee Wong、Sandra Duffy、Michael Barrett、Vicky M. Avery、Colin J. Suckling

  DOI：10.1016/j.ejmech.2016.03.064

  日期：2016.6

  A series of 32, structurally diverse MGBs, derived from the natural product distamycin, was evaluated for activity against Trypanosoma brucei brucei. Four compounds have been found to possess significant activity, in the nanomolar range, and represent hits for further optimisation towards novel treatments for Human and Animal African Trypanosomiases. Moreover, SAR indicates that the head group linking moiety is a significant modulator of biological activity. (C) 2016 The Authors. Published by Elsevier Masson SAS. This is an open access article under the CC BY license (http://creativecommons.orgilicensesiby/4.0/).