N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]butanediamide

• 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: N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]butanediamide
• 化学式: C₇₇H₁₀₃N₅O₇
• 分子量: 1210.7
• InChiKey: KPMDQBHGJYXBIT-BBJZDALWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15
• 重原子数：
  89
• 可旋转键数：
  31
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  167
• 氢给体数：
  6
• 氢受体数：
  8

文献信息

• Small molecule conjugates for intracellular delivery of nucleic acids
  申请人：Hoffmann-La Roche Inc.

  公开号：US20140135380A1

  公开（公告）日：2014-05-15

  The invention provides use of novel compounds for delivery of nucleic acids, and conjugates of these compounds with nucleic acids. Further novel design criteria for chemically stabilized siRNA particular useful when covalently attached to said compounds and co-administered with a delivery polymer to achieve mRNA knock down in vivo are disclosed therein.

  本发明提供了一种使用新化合物进行核酸传递的方法，并提供了这些化合物与核酸的结合物。此外，还揭示了一种新的设计标准，用于化学稳定的siRNA，当与该化合物共价结合并与传递聚合物共同给予时，可在体内实现mRNA靶向下调。
• Small molecule conjugates for intracellular delivery of biologically active compounds
  申请人：Hoffmann-La Roche Inc.

  公开号：US20140135381A1

  公开（公告）日：2014-05-15

  The invention provides novel compounds and conjugates of these compounds useful for the delivery of biologically active substances. Further novel design criteria for chemically stabilized siRNA particular useful when covalently attached to a delivery polymer to achieve in vivo mRNA knock down are disclosed therein.

  本发明提供了新型化合物及其共轭物，用于传递生物活性物质。本发明还揭示了化学稳定的siRNA的新设计标准，特别是当与传递聚合物共价连接以实现体内mRNA敲下时，这些标准非常有用。
• SMALL MOLECULE CONJUGATES FOR INTRACELLULAR DELIVERY OF BIOLOGICALLY ACTIVE COMPOUNDS
  申请人：Hoffmann-La Roche Inc.

  公开号：US20170022505A1

  公开（公告）日：2017-01-26

  The invention provides novel compounds and conjugates of these compounds useful for the delivery of biologically active substances. Further novel design criteria for chemically stabilized siRNA particular useful when covalently attached to a delivery polymer to achieve in vivo mRNA knock down are disclosed therein.
• US9198947B2
  申请人：——

  公开号：US9198947B2

  公开（公告）日：2015-12-01
• US9301990B2
  申请人：——

  公开号：US9301990B2

  公开（公告）日：2016-04-05