5-((2,5-dimethyl-1-(2-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 5-((2,5-dimethyl-1-(2-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione
• 英文别名: 5-[[2,5-Dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• 化学式: C₁₈H₁₄F₃N₃O₃
• 分子量: 377.323
• InChiKey: FRRDBMMDSCYTJH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  27
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  80.2
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2,5-dimethyl-1-(2-(trifluoromethyl)phenyl)-1H-pyrrole 在 哌啶 、 三氯氧磷 作用下， 以 乙醇 为溶剂， 反应 4.0h， 生成 5-((2,5-dimethyl-1-(2-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione
  参考文献：
  名称：

  Discovery and optimisation studies of antimalarial phenotypic hits

  摘要：

  There is an urgent need for the development of new antimalarial compounds. As a result of a phenotypic screen, several compounds with potent activity against the parasite Plasmodium falciparum were identified. Characterization of these compounds is discussed, along with approaches to optimise the physicochemical properties. The in vitro antimalarial activity of these compounds against P. falciparum K1 had EC50 values in the range of 0.09-29 mu M, and generally good selectivity (typically >100-fold) compared to a mammalian cell line (L6). One example showed no significant activity against a rodent model of malaria, and more work is needed to optimise these compounds. (C) 2015 The Authors. Published by Elsevier Masson SAS.

  DOI：

  10.1016/j.ejmech.2015.08.044

文献信息

• Discovery and optimisation studies of antimalarial phenotypic hits
  作者：Alka Mital、Dinakaran Murugesan、Marcel Kaiser、Clive Yeates、Ian H. Gilbert

  DOI：10.1016/j.ejmech.2015.08.044

  日期：2015.10

  There is an urgent need for the development of new antimalarial compounds. As a result of a phenotypic screen, several compounds with potent activity against the parasite Plasmodium falciparum were identified. Characterization of these compounds is discussed, along with approaches to optimise the physicochemical properties. The in vitro antimalarial activity of these compounds against P. falciparum K1 had EC50 values in the range of 0.09-29 mu M, and generally good selectivity (typically >100-fold) compared to a mammalian cell line (L6). One example showed no significant activity against a rodent model of malaria, and more work is needed to optimise these compounds. (C) 2015 The Authors. Published by Elsevier Masson SAS.