| 1519003-77-0

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 托烷生物碱
• CAS: 1519003-77-0
• 化学式: C₃₆H₅₄F₂N₈O
• 分子量: 652.875
• InChiKey: YGWBPRKJJOXDTN-YGXYGYJOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.8
• 重原子数：
  47.0
• 可旋转键数：
  18.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  111.81
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  、 在 copper(II) sulfate 、 sodium ascorbate 、 三(3-羟丙基三唑甲基)胺 作用下， 以 叔丁醇 为溶剂， 反应 2.0h， 以82%的产率得到
  参考文献：
  名称：

  Preparation and Activities of Macromolecule Conjugates of the CCR5 Antagonist Maraviroc

  摘要：

  CCR5 antagonists are among the most advanced approaches in HIV therapy and may also be relevant to treatment of graft-versus-host disease and Staphylococcus aureus infection. To expand the potential of the only approved CCR5 antagonist, Maraviroc, we studied derivatives that would enable functional linkage of Maraviroc to long-lived carriers. Through targeted synthesis, we discovered an effective linkage site on Maraviroc and demonstrate the potential of these derivatives to prepare potent chemically programmed antibodies and PEGylated derivatives. The resulting compounds effectively neutralized a variety of HIV-1 isolates. Both chemically programmed antibody and PEGylation approaches extend the neutralization activity of serum circulating Maraviroc. Derivation of a successful conjugation strategy for Maraviroc should further enable its use in chemically programmed vaccines, novel bispecific antibodies, and topical microbicides.

  DOI：

  10.1021/ml400370w
• 作为产物：
  描述：

  tert-butyl (3-exo-8-benzyl-8-azabicyclo[3.2.1]oct-3-yl)carbamate 在 盐酸 、 sodium azide 、 五氯化磷 、 palladium 10% on activated carbon 、 氢溴酸 、 氢气 、 三乙酰氧基硼氢化钠 、 1-羟基苯并三唑 、 溶剂黄146 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 甲醇 、 2-甲基-2-丁醇 、 乙醇 、 二氯甲烷 、 水 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 100.0 ℃ 、344.75 kPa 条件下， 反应 16.5h， 生成
  参考文献：
  名称：

  Preparation and Activities of Macromolecule Conjugates of the CCR5 Antagonist Maraviroc

  摘要：

  CCR5 antagonists are among the most advanced approaches in HIV therapy and may also be relevant to treatment of graft-versus-host disease and Staphylococcus aureus infection. To expand the potential of the only approved CCR5 antagonist, Maraviroc, we studied derivatives that would enable functional linkage of Maraviroc to long-lived carriers. Through targeted synthesis, we discovered an effective linkage site on Maraviroc and demonstrate the potential of these derivatives to prepare potent chemically programmed antibodies and PEGylated derivatives. The resulting compounds effectively neutralized a variety of HIV-1 isolates. Both chemically programmed antibody and PEGylation approaches extend the neutralization activity of serum circulating Maraviroc. Derivation of a successful conjugation strategy for Maraviroc should further enable its use in chemically programmed vaccines, novel bispecific antibodies, and topical microbicides.

  DOI：

  10.1021/ml400370w