11-(3,17β-dihydroxyestra-1,3,5(10)-trien-7α-yl)-2-(4,4,5,5,5-penta-fluoropentyl)undecanoic Acid | 342898-77-5

• 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: 11-(3,17β-dihydroxyestra-1,3,5(10)-trien-7α-yl)-2-(4,4,5,5,5-penta-fluoropentyl)undecanoic Acid
• 英文别名: 11-[3,17beta-Dihydroxyestra-1,3,5(10)-trien-7alpha-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid；11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
• CAS: 342898-77-5
• 化学式: C₃₄H₄₉F₅O₄
• 分子量: 616.753
• InChiKey: SALSEHUIHYTBRK-HWTKBXAZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.8
• 重原子数：
  43
• 可旋转键数：
  15
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  77.8
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  11-(3,17β-dihydroxyestra-1,3,5(10)-trien-7α-yl)-2-(4,4,5,5,5-penta-fluoropentyl)undecanoic Acid 生成 10-[3,17β-dihydroxyestra-1,3,5(10)-trien-7α-yl]-2-(6,6,7,7,7-pentafluoroheptyl)decanoic acid
  参考文献：
  名称：

  Compounds with hydroxycarbonyl-halogenoalkyl side chain

  摘要：

  本发明提供了一种化合物，包括一个与所述基团化学键合的基团和一个含有口服后活性较低的化合物或其母体骨架的基团的部分，其中所述基团具有以下一般式（1）：其中R1代表氢原子，等，R2代表C1-C7卤代烷基基团，等，m代表2至14的整数，n代表2至7的整数，或该化合物的对映体，或该化合物的水合物或药用可接受盐，或其对映体。上述化合物在药用上具有优势，因为一般式（1）的基团使得类似抗雌激素的化合物附着在化合物的母体骨架上口服后显示出显著增加的活性。

  公开号：

  US20030114524A1
• 作为产物：
  描述：

  17β-{[(1,1-dimethylethyl)dimethylsilyl]oxy}-3-methoxyestra-1(10),2,4-trien-6-one 在 palladium on activated charcoal 三乙基硅烷 、 sodium hydroxide 、 Grubbs catalyst first generation 、 三氟化硼乙醚 、 氢气 、 sodium methylate 、 三溴化硼 、 双(三甲基硅烷基)氨基钾 作用下， 以 甲醇 、 乙二醇二甲醚 、 乙醇 、 二氯甲烷 、 乙酸乙酯 为溶剂， 生成 11-(3,17β-dihydroxyestra-1,3,5(10)-trien-7α-yl)-2-(4,4,5,5,5-penta-fluoropentyl)undecanoic Acid
  参考文献：
  名称：

  Newly discovered orally active pure antiestrogens

  摘要：

  In order to develop orally active pure antiestrogens, we incorporated the carboxy-containing side chains into the 7 alpha-position of the steroid scaffold and found that 17-keto derivative CH4893237 (12b) functioned as a pure antiestrogen with its oral activity much superior to clinically used pure antiestrogen, ICI182,780. Results from the pharmacokinetic evaluation indicated that the potent antiestrogen activity at oral dosing in mice attributed to both improved absorption from the intestinal wall and metabolic stability in liver. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.06.047

文献信息

• Compounds with hydroxycarbonyl-halogenoalkyl side chains
  申请人：Jo JaeChon

  公开号：US20050192449A1

  公开（公告）日：2005-09-01

  The present invention provides a compound consisting of a moiety and a group chemically bonded to said moiety, wherein said moiety contains a compound having low activity following oral administration or its parent scaffold and said group has the following general formula (1): in which R 1 represents a hydrogen atom, etc., R 2 represents a C 1 -C 7 halogenoalkyl group, etc., m represents an integer of 2 to 14, and n represents an integer of 2 to 7, or enantiomers of the compound, or hydrates or pharmaceutically acceptable salts of the compound or enantiomers thereof. The above compound is advantageous in pharmaceutical use because the group of general formula (1) allows compounds such as anti-estrogenic ones to show a significantly increased activity following oral administration when attached to the parent scaffolds of the compounds.

  本发明提供了一种化合物，该化合物由一个基团和与该基团化学键合的基团组成，其中该基团包含一种在口服后具有低活性的化合物或其母体支架，而该基团具有以下一般式（1）：其中R1代表氢原子等，R2代表C1-C7卤代烷基等，m表示2到14的整数，n表示2到7的整数，或该化合物的对映体，或其水合物或药学上可接受的盐。上述化合物在药学上的使用中具有优点，因为一般式（1）的基团使得诸如抗雌激素类化合物等连接到化合物的母体支架上后，在口服后能够显著增加其活性。
• COMPOUND HAVING HYDROXYCARBONYL-HALOGENOALKYL SIDE CHAIN
  申请人：CHUGAI SEIYAKU KABUSHIKI KAISHA

  公开号：EP1241158A1

  公开（公告）日：2002-09-18

  The present invention provides a compound consisting of a moiety and a group chemically bonded to said moiety, wherein said moiety contains a compound having low activity following oral administration or its parent scaffold and said group has the following general formula (1): in which R1represents a hydrogen atom, etc., R2represents a C1-C7 halogenoalkyl group, etc., mrepresents an integer of 2 to 14, and nrepresents an integer of 2 to 7, or enantiomers of the compound, or hydrates or pharmaceutically acceptable salts of the compound or enantiomers thereof. The above compound is advantageous in pharmaceutical use because the group of general formula (1) allows compounds such as anti-estrogenic ones to show a significantly increased activity following oral administration when attached to the parent scaffolds of the compounds.

  本发明提供了一种由一个分子和一个与所述分子化学键合的基团组成的化合物，其中所述分子包含口服后活性较低的化合物或其母体支架，所述基团具有以下通式(1)： 其中 R1 代表氢原子等 R2 代表 C1-C7 卤代烷基等、 m 代表 2 至 14 的整数，以及 n 代表 2 至 7 的整数、 或化合物的对映体，或化合物或其对映体的水合物或药学上可接受的盐。上述化合物在医药用途方面具有优势，因为通式（1）的基团可以使诸如抗雌激素类的化合物在口服后附着在化合物的母支架上，显示出显著增加的活性。
• Compounds with hydroxycarbonyl-halogenalkyl side chains
  申请人：CHUGAI SEIYAKU KABUSHIKI KAISHA

  公开号：EP1361205A1

  公开（公告）日：2003-11-12

  The present invention provides a compound consisting of a moiety and a group chemically bonded to said moiety, wherein said moiety contains a compound having low activity following oral administration or its parent scaffold and said group has the following general formula (1): in which R1represents a hydrogen atom, etc., R2represents a C1-C7 halogenoalkyl group, etc., mrepresents an integer of 2 to 14, and nrepresents an integer of 2 to 7, or enantiomers of the compound, or hydrates or pharmaceutically acceptable salts of the compound or enantiomers thereof. The above compound is advantageous in pharmaceutical use because the group of general formula (1) allows compounds such as anti-estrogenic ones to show a significantly increased activity following oral administration when attached to the parent scaffolds of the compounds.

  本发明提供了一种由一个分子和一个与所述分子化学键合的基团组成的化合物，其中所述分子包含口服后活性较低的化合物或其母体支架，所述基团具有以下通式(1)： 其中 R1 代表氢原子等 R2 代表 C1-C7 卤代烷基等、 m 代表 2 至 14 的整数，以及 n 代表 2 至 7 的整数、 或化合物的对映体，或化合物或其对映体的水合物或药学上可接受的盐。上述化合物在药用方面具有优势，因为通式（1）的基团可以使诸如抗雌激素类的化合物在口服后附着在化合物的母支架上，显示出显著增加的活性。
• US6737417B2
  申请人：——

  公开号：US6737417B2

  公开（公告）日：2004-05-18
• US7196081B2
  申请人：——

  公开号：US7196081B2

  公开（公告）日：2007-03-27