| 1577288-46-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• CAS: 1577288-46-0
• 化学式: C₂₃H₃₂BrN₃O₃
• 分子量: 478.429
• InChiKey: RAARWPPMJBXZNJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.88
• 重原子数：
  30.0
• 可旋转键数：
  10.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  93.45
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  丹酰氯 、 在 三乙胺 作用下， 以 乙腈 为溶剂， 反应 2.0h， 生成 4-(3-bromophenyl)-5-[6-(5-dimethylaminonaphthalen-1-ylsulfamoyl)hexylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  Fluorescent probes of the isoxazole–dihydropyridine scaffold: MDR-1 binding and homology model

  摘要：

  Isoxazole-1,4-dihydropyridines (IDHPs) were tethered to fluorescent moieties using double activation via a lanthanide assisted Weinreb amidation. IDHP-fluorophore conjugate 3c exhibits the highest binding to date for IDHPs at the multidrug-resistance transporter (MDR-1), and IDHP-fluorophore conjugates 3c and 7 distribute selectively in SH-SY5Y cells. A homology model for IDHP binding at MDR-1 is presented which represents our current working hypothesis. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.11.068
• 作为产物：
  描述：

  1,6-己二胺 、 diethyl 4-(3-bromophenyl)-1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate 在 samarium(III) chloride 、 三甲基铝 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 26.25h， 生成
  参考文献：
  名称：

  Fluorescent probes of the isoxazole–dihydropyridine scaffold: MDR-1 binding and homology model

  摘要：

  Isoxazole-1,4-dihydropyridines (IDHPs) were tethered to fluorescent moieties using double activation via a lanthanide assisted Weinreb amidation. IDHP-fluorophore conjugate 3c exhibits the highest binding to date for IDHPs at the multidrug-resistance transporter (MDR-1), and IDHP-fluorophore conjugates 3c and 7 distribute selectively in SH-SY5Y cells. A homology model for IDHP binding at MDR-1 is presented which represents our current working hypothesis. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.11.068