6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide | 1423875-08-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide
• CAS: 1423875-08-4
• 化学式: C₂₄H₂₅N₃O₃S
• 分子量: 435.547
• InChiKey: XWMYZOKMVRXHDO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  31
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  102
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide 、 2-溴-4'-氟苯乙酮 以 乙醇 为溶剂， 生成 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridin-3-yl]-4-(4-fluorophenyl)-1,3-thiazole
  参考文献：
  名称：

  Potent and selective tariquidar bioisosters as potential PET radiotracers for imaging P-gp

  摘要：

  Compounds 8a-d have been designed as bioisosters of tariquidar for imaging P-gp expression and density by PET. The results displayed that compounds 8b and 8d could be considered potential P-gp/BCRP ligands suitable as C-11 and F-18 radiotracers, respectively. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.084
• 作为产物：
  描述：

  6-氯烟酰胺 在 劳森试剂 、 sodium tetrahydroborate 、 potassium carbonate 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 13.0h， 生成 6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide
  参考文献：
  名称：

  Potent and selective tariquidar bioisosters as potential PET radiotracers for imaging P-gp

  摘要：

  Compounds 8a-d have been designed as bioisosters of tariquidar for imaging P-gp expression and density by PET. The results displayed that compounds 8b and 8d could be considered potential P-gp/BCRP ligands suitable as C-11 and F-18 radiotracers, respectively. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.084

文献信息

• Potent and selective tariquidar bioisosters as potential PET radiotracers for imaging P-gp
  作者：Marialessandra Contino、Laura Zinzi、Maria Grazia Perrone、Marcello Leopoldo、Francesco Berardi、Roberto Perrone、Nicola Antonio Colabufo

  DOI：10.1016/j.bmcl.2012.12.084

  日期：2013.3

  Compounds 8a-d have been designed as bioisosters of tariquidar for imaging P-gp expression and density by PET. The results displayed that compounds 8b and 8d could be considered potential P-gp/BCRP ligands suitable as C-11 and F-18 radiotracers, respectively. (c) 2012 Elsevier Ltd. All rights reserved.