(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,6',17'-pentamethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one | 1055981-29-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 内酰胺类
• 英文名称: (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,6',17'-pentamethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one
• CAS: 1055981-29-7
• 化学式: C₃₀H₄₈N₂O₄S
• 分子量: 532.788
• InChiKey: BIXGDQPOUQRZPH-WQIPWSNCSA-N

物化性质

• 沸点：
  663.6±65.0 °C(predicted)
• 密度：
  1.21±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  37
• 可旋转键数：
  1
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  75.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  环巴胺 在 Wilkinson's catalyst 、 palladium hydroxide on carbon 、 palladium 10% on activated carbon 吡啶 、 盐酸 、 4-二甲氨基吡啶 、 二(2,6-二甲基苯基)磷酸氢酯 、 盐酸羟胺 、 potassium tert-butylate 、 氢气 、 diethylzinc 、 sodium acetate 、 双(三甲基硅烷基)氨基钾 、 aluminum tri-tert-butoxide 、 三乙胺 、 丁酮 、 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 四氢呋喃 、 吡啶 、 甲醇 、 乙醇 、 二氯甲烷 、 水 、 乙酸乙酯 、 甲苯 、 叔丁醇 为溶剂， -78.0~80.0 ℃ 、101.33 kPa 条件下， 反应 101.75h， 生成 (1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,6',17'-pentamethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one
  参考文献：
  名称：

  WO2008/109829

  摘要：

  公开号：

文献信息

• CYCLOPAMINE LACTAM ANALOGS AND METHODS OF USE THEREOF
  申请人：Castro Alfredo

  公开号：US20080287420A1

  公开（公告）日：2008-11-20

  The present invention relates to steroidal alkaloids useful in the treatment of hedgehog pathway related disorders, particularly cancer.
• 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.
• METHODS AND COMPOSITIONS FOR IDENTIFICATION, ASSESSMENT AND TREATMENT OF CANCERS ASSOCIATED WITH HEDGEHOG SIGNALING
  申请人：MacDougall John R.

  公开号：US20120010230A1

  公开（公告）日：2012-01-12

  Provided herein are methods, assays and kits for evaluating a sample, e.g., a sample obtained from a cancer patient, to detect one or more hedgehog biomarkers and/or one or more cilium markers. Thus, the invention can be used, inter alia, as a means to identify patients likely to benefit from administration of one or more hedgehog inhibitors, alone or in combination with therapeutic agents; to predict a time course of disease or a probability of a significant event in the disease of a cancer patient; to stratify patient populations; and/or to more effectively treat or prevent a cancer or a tumor associated with hedgehog signaling.
• HEDGEHOG PATHWAY INHIBITORS
  申请人：Olive Kenneth Paul

  公开号：US20120020876A1

  公开（公告）日：2012-01-26

  This disclosure generally relates to methods useful for improving, for example, blood vessel density and/or blood vessel patency to a tissue by administration of a hedgehog pathway inhibitor. In certain embodiments, the hedgehog pathway inhibitor is administered with an agent to improve the delivery of the agent to the tissue. In certain embodiments, the tissue comprises tumor tissue.