17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-thiosemicarbazone

• 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: 17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-thiosemicarbazone
• 英文别名: [(E)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea
• 化学式: C₂₂H₃₃N₃OS
• 分子量: 387.59
• InChiKey: UQSPAOWRWUOFLV-SORDLUHASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  27
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  99.6
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  pregn-4-ene-3,20-dione 、 氨基硫脲单盐酸盐 以 水 为溶剂， 反应 8.0h， 以70%的产率得到17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-thiosemicarbazone
  参考文献：
  名称：

  WO2007/35927

  摘要：

  公开号：

文献信息

• Isoflavonoid analogs and their metal complexes as anti-cancer agents
  申请人：Sarkar Fazlul

  公开号：US20070122843A1

  公开（公告）日：2007-05-31

  A pharmacologic agent for treating and/or preventing cancer, among other diseases and conditions, and particularly breast, prostate, and pancreatic cancer, in humans and animals. The novel pharmacologic agent is an isoflavonoid or isoflavonoid mimetic covalently attached to a cytotoxic pharmacophore that, preferably has the ability to conjugate with a metal salt to form a more potent metal complex, particularly a Cu(II) complex. The isoflavonoid or isoflavonoid mimetic may be non-fragmented steroidal hormone, such as progesterone which is structurally related to the isoflavone genistein, or a small molecule hormone mimetic, such as chromone. An illustrative non-fragmented steroidal embodiment is 17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenantnren-3-thiosemicarbazone and its Cu(II) complex. Effective chromone analogs include the thiosemicarbazone and hydrazone analogs of 4-oxo-4H-chromene-3-carboxaldehyde and their Cu(II) complexes.
• Isoflavonoid Analogs and their Metal Conjugates as Anti-Cancer Agents
  申请人：Fazlul Sarkar

  公开号：US20100160268A1

  公开（公告）日：2010-06-24

  A pharmacologic agent for treating and/or preventing cancer, among other diseases and conditions, and particularly breast, prostate, and pancreatic cancer, in humans and animals. The novel pharmacologic agent is an isoflavonoid or isoflavonoid mimetic covalently attached to a cytotoxic pharmacophore that, preferably has the ability to conjugate with a metal salt to form a more potent metal complex, particularly a Cu(II) complex. The isoflavonoid or isoflavonoid mimetic may he non-fragmented steroidal hormone, such as progesterone which is structurally related to the isoflavone genistein, or a small molecule hormone mimetic, such as chromone. An illustrative non-fragmented steroidal embodiment is 17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,13,14,15, 16,17-tetradecahydrocyclopenta[a]phenanthren-3-thiosemicarbazone and its Cu(II) complex. Effective chromone analogs include the thiosemicarbazone and hydrazone analogs of 4-oxo-4H-chromene-3-carboxaldehyde and their Cu(IT) complexes.
• WO2007/35927
  申请人：——

  公开号：——

  公开（公告）日：——