N-(2-(2-(2-(2-(3-(2-(4-(5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrol-2-yl)piperidin-1-yl)ethylamino)-3-oxopropoxy)ethoxy)ethoxy)ethoxy)ethyl)-5-((3aS,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide | 1426406-59-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 生物素及其衍生物
• 英文名称: N-(2-(2-(2-(2-(3-(2-(4-(5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrol-2-yl)piperidin-1-yl)ethylamino)-3-oxopropoxy)ethoxy)ethoxy)ethoxy)ethyl)-5-((3aS,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide
• 英文别名: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• CAS: 1426406-59-8
• 化学式: C₄₃H₆₀FN₇O₇S
• 分子量: 838.057
• InChiKey: FFHRMSGTKYEMTH-MDHXRGRUSA-N

物化性质

• 沸点：
  1049.1±65.0 °C(predicted)
• 密度：
  1.207±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  59
• 可旋转键数：
  26
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  194
• 氢给体数：
  5
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  benzyl 4-(5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrol-2-yl)piperidine-1-carboxylate 在 盐酸 、 溶剂黄146 、 三乙胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 反应 8.5h， 生成 N-(2-(2-(2-(2-(3-(2-(4-(5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrol-2-yl)piperidin-1-yl)ethylamino)-3-oxopropoxy)ethoxy)ethoxy)ethoxy)ethyl)-5-((3aS,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide
  参考文献：
  名称：

  Chemical probes of a trisubstituted pyrrole to identify its protein target(s) in Plasmodium sporozoites

  摘要：

  Malaria is a disease that has a major impact in many developing nations, especially on the African continent. There is a need to develop new therapeutics and prophylactic treatments against it. A trisubstituted pyrrole was recently found to inhibit infection of mammalian hepatocytes by Plasmodium sporozoites, but the target of this agent is not known. In this study trisubstituted pyrrole derivatives with different substituents on a piperidinyl nitrogen were prepared. We determined if modifications of the piperidinyl nitrogen would accommodate a drug-biotin linking strategy for affinity purification of the trisubstituted pyrrole's target protein(s). (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.01.010

文献信息

• Chemical probes of a trisubstituted pyrrole to identify its protein target(s) in Plasmodium sporozoites
  作者：Tyrell Towle、Isabel Chang、Robert J. Kerns、Purnima Bhanot

  DOI：10.1016/j.bmcl.2013.01.010

  日期：2013.3

  Malaria is a disease that has a major impact in many developing nations, especially on the African continent. There is a need to develop new therapeutics and prophylactic treatments against it. A trisubstituted pyrrole was recently found to inhibit infection of mammalian hepatocytes by Plasmodium sporozoites, but the target of this agent is not known. In this study trisubstituted pyrrole derivatives with different substituents on a piperidinyl nitrogen were prepared. We determined if modifications of the piperidinyl nitrogen would accommodate a drug-biotin linking strategy for affinity purification of the trisubstituted pyrrole's target protein(s). (C) 2013 Elsevier Ltd. All rights reserved.