| 575446-11-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• CAS: 575446-11-6
• 化学式: C₆₃H₁₁₅N₁₃O₁₄
• 分子量: 1278.68
• InChiKey: KUWRYDMWRFRVQU-HHPJSCBPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.38
• 重原子数：
  90.0
• 可旋转键数：
  18.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.81
• 拓扑面积：
  343.15
• 氢给体数：
  7.0
• 氢受体数：
  15.0

反应信息

• 作为反应物：
  描述：

  乙酸酐 、 在 TEA 作用下， 以 四氢呋喃 为溶剂， 以70%的产率得到[(3R,4R)-4-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutyl] N-(2-acetamidoethyl)carbamate
  参考文献：
  名称：

  Selective Inhibition of Engineered Receptors via Proximity-Accelerated Alkylation

  摘要：

  [GRAPHICS]A new approach for creating allele-specific inhibitors is demonstrated. In this approach, a receptor and ligand are engineered to contain complementary reactive groups that form a covalent bond via a proximity-accelerated reaction upon formation of the receptor-ligand complex, irreversibly modulating the biological function of the receptor. This approach is demonstrated in the cyclophilin-cyclosporin receptor-ligand system by introducing thiol and acrylamide functional groups in the receptor and ligand, respectively.

  DOI：

  10.1021/ol027448k
• 作为产物：
  描述：

  33-(1,4-dihydroxy-2-methyl-butyl)-30-ethyl-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone 在 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Selective Inhibition of Engineered Receptors via Proximity-Accelerated Alkylation

  摘要：

  [GRAPHICS]A new approach for creating allele-specific inhibitors is demonstrated. In this approach, a receptor and ligand are engineered to contain complementary reactive groups that form a covalent bond via a proximity-accelerated reaction upon formation of the receptor-ligand complex, irreversibly modulating the biological function of the receptor. This approach is demonstrated in the cyclophilin-cyclosporin receptor-ligand system by introducing thiol and acrylamide functional groups in the receptor and ligand, respectively.

  DOI：

  10.1021/ol027448k