N,N-Dimethyl-2-[2-(N-4-fluorobenzylamine)-4-tolylthio]benzylamine | 1083194-32-4

• 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: N,N-Dimethyl-2-[2-(N-4-fluorobenzylamine)-4-tolylthio]benzylamine
• 英文别名: 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-N-[(4-fluorophenyl)methyl]-5-methylaniline
• CAS: 1083194-32-4
• 化学式: C₂₃H₂₅FN₂S
• 分子量: 380.529
• InChiKey: LTDVATHIGODXNC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  27
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  40.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  N,N-Dimethyl-2-[2-(N-4-fluorobenzamide)-4-tolylthio]benzylamine 在 硼烷四氢呋喃络合物 作用下， 以 四氢呋喃 为溶剂， 反应 5.0h， 以71%的产率得到N,N-Dimethyl-2-[2-(N-4-fluorobenzylamine)-4-tolylthio]benzylamine
  参考文献：
  名称：

  Docking study, synthesis, and in vitro evaluation of fluoro-MADAM derivatives as SERT ligands for PET imaging

  摘要：

  In order to predict affinity of new diphenylsulfides for the serotonin transporter (SERT), a molecular modeling model was used to compare potential binding affinity of new compounds with known potent ligands. The aim of this study is to identify a suitable PET radioligand for imaging the SERT, new derivatives, and their precursors for a C-11 or F-18 radiolabeling, were synthesized. Two fluorinated derivatives displayed good in vitro affinity for the SERT (K-i = 14.3 +/- 1 and 10.1 +/- 2.7 nM) and good selectivity toward the other monoamine transporters as predicted by the docking study. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.08.002

文献信息

• Docking study, synthesis, and in vitro evaluation of fluoro-MADAM derivatives as SERT ligands for PET imaging
  作者：Sylvie Mavel、Johnny Vercouillie、Lucette Garreau、Tiziana Raguza、Aina Westrheim Ravna、Sylvie Chalon、Denis Guilloteau、Patrick Emond

  DOI：10.1016/j.bmc.2008.08.002

  日期：2008.10

  In order to predict affinity of new diphenylsulfides for the serotonin transporter (SERT), a molecular modeling model was used to compare potential binding affinity of new compounds with known potent ligands. The aim of this study is to identify a suitable PET radioligand for imaging the SERT, new derivatives, and their precursors for a C-11 or F-18 radiolabeling, were synthesized. Two fluorinated derivatives displayed good in vitro affinity for the SERT (K-i = 14.3 +/- 1 and 10.1 +/- 2.7 nM) and good selectivity toward the other monoamine transporters as predicted by the docking study. (C) 2008 Elsevier Ltd. All rights reserved.