17β-Hydroxy-16α-[131I]iodo-wortmannin | 1450600-31-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 17β-Hydroxy-16α-[131I]iodo-wortmannin
• 英文别名: [(1R,3R,5S,6R,7R,9R,18S)-6-hydroxy-7-(131I)iodanyl-18-(methoxymethyl)-1,5-dimethyl-11,16-dioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate
• CAS: 1450600-31-3
• 化学式: C₂₃H₂₅IO₈
• 分子量: 560.447
• InChiKey: MZUFCCCOKWUTDY-IYKURZIXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  32
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  112
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  16β-bromo-17β-hydroxy-wortmannin 在 sodium iodide 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 2.0h， 以36%的产率得到17β-Hydroxy-16α-[131I]iodo-wortmannin
  参考文献：
  名称：

  Improved synthesis of 17β-hydroxy-16α-iodo-wortmannin, 17β-hydroxy-16α-iodoPX866, and the [131I] analogue as useful PET tracers for PI3-kinase

  摘要：

  An improved method for the synthesis of 17 beta-hydroxy-16 alpha-iodo-wortmannin along with the first synthesis of 17 beta-hydroxy-16 alpha-iodoPX866 and [I-131] radiolabeled 17 beta-hydroxy-16 alpha-[I-131]iodo-wortmannin, as potential PET tracers for PI3K was also described. The differences between wortmannin and its iodo analogue were compared by covalently docking each structure to L833 in PI3K. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.06.036