N-[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]methanesulfonamide | 1037211-17-8

• 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-[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]methanesulfonamide
• CAS: 1037211-17-8
• 化学式: C₂₈H₄₆N₂O₃S
• 分子量: 490.751
• InChiKey: XJTIRBYBKXIIDC-GGMUODEGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  34
• 可旋转键数：
  2
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  75.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3-(methanesulfonamido)-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate 在 palladium 10% on activated carbon 氢气 作用下， 以 乙酸乙酯 为溶剂， 反应 3.0h， 生成 N-[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]methanesulfonamide
  参考文献：
  名称：

  WO2008/83248

  摘要：

  公开号：

文献信息

• Cyclopamine analogs
  申请人：Infinity Discovery, Inc.

  公开号：EP2443926A2

  公开（公告）日：2012-04-25

  The invention provides novel derivatives of cyclopamine having the following formula: wherein the nature of the moieties R1, R2, R3, R4, R7, R7', R8 and R9 is defined in appended claim 1.

  本发明提供了具有下式的环丙胺新型衍生物： 其中分子 R1、R2、R3、R4、R7、R7'、R8 和 R9 的性质在所附权利要求 1 中定义。
• CYCLOPAMINE ANALOGS
  申请人：Austad Brian

  公开号：US20080293754A1

  公开（公告）日：2008-11-27

  The invention provides novel derivatives of cyclopamine having the following formula:
• METHODS OF USE OF CYCLOPAMINE ANALOGS
  申请人：Castro Alfredo C.

  公开号：US20100286180A1

  公开（公告）日：2010-11-11

  The invention provides methods for treating various conditions using derivatives of cyclopamine having the following formula:
• TREATMENT OF FIBROTIC CONDITIONS USING HEDGEHOG INHIBITORS
  申请人：Levine Arnold J.

  公开号：US20110183948A1

  公开（公告）日：2011-07-28

  Provided is a method of treating a fibrotic condition with a hedgehog inhibitor.
• THERAPEUTIC REGIMENS FOR HEDGEHOG-ASSOCIATED CANCERS
  申请人：MacDougall John R.

  公开号：US20120010229A1

  公开（公告）日：2012-01-12

  Provided herein are methods, therapeutic regimens, and kits that optimize the benefits of hedgehog inhibition for cancer therapy.