N-[2-[(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R)-3,6,6',11'-tetramethyl-14'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide | 878205-61-9

• 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-[2-[(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R)-3,6,6',11'-tetramethyl-14'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide
• CAS: 878205-61-9
• 化学式: C₄₅H₆₅N₃O₄
• 分子量: 712.029
• InChiKey: KBMQZRUHZUXDJU-ULUZMOIBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  52
• 可旋转键数：
  12
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  87.7
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  、 (1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R)-3,6,6',11'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one 在 三乙酰氧基硼氢化钠 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 N-[2-[(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R)-3,6,6',11'-tetramethyl-14'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide
  参考文献：
  名称：

  [EN] CYCLOPAMINE ANALOGUES AND METHODS OF USE THEREOF
  [FR] ANALOGUES DE CYCLOPAMINE ET PROCEDES D'UTILISATION DE CEUX-CI

  摘要：

  公开号：

  WO2006026430A3

文献信息

• Cyclopamine analogues and methods of use thereof
  申请人：Infinity Pharmaceuticals, Inc.

  公开号：EP2316832B1

  公开（公告）日：2017-03-08
• CYCLOPAMINE ANALOGUES AND METHODS OF USE THEREOF
  申请人：ADAMS Julian

  公开号：US20070191410A1

  公开（公告）日：2007-08-16

  The present invention provides compositions and methods for modulating smoothened-dependent pathway activation. The present invention provides analogs of cyclopamine that can be used to counteract the phenotypic effects of unwanted activation of a hedgehog pathway, such as resulting from hedgehog gain-of-function, Ptc loss-of-function or smoothened gain-of-function mutations. The compounds of the present invention are particularly useful in treating cancers.
• Cyclopamine Analogues and Methods of Use Thereof
  申请人：Adams Julian

  公开号：US20110166353A1

  公开（公告）日：2011-07-07

  The present invention provides compositions and methods for modulating smoothened-dependent pathway activation. The present invention provides analogs of cyclopamine that can be used to counteract the phenotypic effects of unwanted activation of a hedgehog pathway, such as resulting from hedgehog gain-of-function, Ptc loss-of-function or smoothened gain-of-function mutations. The compounds of the present invention are particularly useful in treating cancers.
• US7230004B2
  申请人：——

  公开号：US7230004B2

  公开（公告）日：2007-06-12
• US7407967B2
  申请人：——

  公开号：US7407967B2

  公开（公告）日：2008-08-05