2,6-Dichlor-4-(2,4-difluor-anilino)-1,3,5-triazin | 1736-51-2

• 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: 2,6-Dichlor-4-(2,4-difluor-anilino)-1,3,5-triazin
• 英文别名: 4,6-Dichlor-2-<2,4-difluor-anilino>-<1,3,5>triazin；(4,6-dichloro-[1,3,5]triazin-2-yl)-(2,4-difluoro-phenyl)-amine；4,6-dichloro-N-(2,4-difluorophenyl)-1,3,5-triazin-2-amine
• CAS: 1736-51-2
• 化学式: C₉H₄Cl₂F₂N₄
• mdl: MFCD00105864
• 分子量: 277.06
• InChiKey: PMDBPRSHHOBNSW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  50.7
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2,4-二氟苯胺 、 2,6-Dichlor-4-(2,4-difluor-anilino)-1,3,5-triazin 以 丙酮 为溶剂， 生成 2-Chlor-4.6-bis-<2.4-difluor-anilino>-1.3.5-triazin
  参考文献：
  名称：

  Solankee, Anjani; Patel, Kirti; Patel, Rajnikant, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2013, vol. 52, # 5, p. 671 - 676

  摘要：

  DOI：
• 作为产物：
  描述：

  三聚氯氰 、 2,4-二氟苯胺 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 2,6-Dichlor-4-(2,4-difluor-anilino)-1,3,5-triazin
  参考文献：
  名称：

  De novo lead optimization of triazine derivatives identifies potent antimalarials

  摘要：

  Malaria is a life-threatening disease caused by Plasmodium parasites among which Plasmodium falciparum is the most deadly. Due to the widespread resistance of the current antimalarial drugs, intense research efforts are focused on identification of new and potent antimalarials. We report here, a structure based drug discovery strategy for design of a series of effective and novel triazine based antimalarials. The X-ray structure of P. falciparum methyl transferase (PJPMT) is used as a target as it is unique to the parasite. The triazine molecules designed and synthesized showed low micro-molar activity against malarial parasite cell lines. Molecular dynamics simulations on the PJPMT-inhibitor complex shed light on the inhibition mechanism for further optimization of the lead compounds. (C) 2016 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jmgm.2016.10.022

文献信息

• De novo lead optimization of triazine derivatives identifies potent antimalarials
  作者：Ashutosh Shandilya、Nasimul Hoda、Sameena Khan、Ehtesham Jameel、Jitendra Kumar、B. Jayaram

  DOI：10.1016/j.jmgm.2016.10.022

  日期：2017.1

  Malaria is a life-threatening disease caused by Plasmodium parasites among which Plasmodium falciparum is the most deadly. Due to the widespread resistance of the current antimalarial drugs, intense research efforts are focused on identification of new and potent antimalarials. We report here, a structure based drug discovery strategy for design of a series of effective and novel triazine based antimalarials. The X-ray structure of P. falciparum methyl transferase (PJPMT) is used as a target as it is unique to the parasite. The triazine molecules designed and synthesized showed low micro-molar activity against malarial parasite cell lines. Molecular dynamics simulations on the PJPMT-inhibitor complex shed light on the inhibition mechanism for further optimization of the lead compounds. (C) 2016 Elsevier Inc. All rights reserved.
• Solankee, Anjani; Patel, Kirti; Patel, Rajnikant, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2013, vol. 52, # 5, p. 671 - 676
  作者：Solankee, Anjani、Patel, Kirti、Patel, Rajnikant

  DOI：——

  日期：——