(8S,11R,13S,14S,17S)-17-hydroxy-11-(4-((6-hydroxyhexyl)(methyl)amino)phenyl)-13-methyl-17-(prop-1-yn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one | 681137-63-3

• 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: (8S,11R,13S,14S,17S)-17-hydroxy-11-(4-((6-hydroxyhexyl)(methyl)amino)phenyl)-13-methyl-17-(prop-1-yn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one
• 英文别名: (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• CAS: 681137-63-3
• 化学式: C₃₄H₄₅NO₃
• 分子量: 515.736
• InChiKey: SDRSOIXGIVEZMG-FMHBTXFXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  38
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  60.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (8S,11R,13S,14S,17S)-17-hydroxy-11-(4-((6-hydroxyhexyl)(methyl)amino)phenyl)-13-methyl-17-(prop-1-yn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one 在 Jones reagent 作用下， 以 二氯甲烷 为溶剂， 生成 6-((4-((8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(prop-1-ynyl)-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl)phenyl)(methyl)amino)hexanoic acid
  参考文献：
  名称：

  [EN] ANTI-CANCER NUCLEAR HORMONE RECEPTOR-TARGETING COMPOUNDS
  [FR] COMPOSÉS CIBLANT DES RÉCEPTEURS HORMONAUX NUCLÉAIRES ANTICANCÉREUX

  摘要：

  该披露涉及抗癌化合物，这些化合物是公式Al、A2、A3或A4的抗癌PARP抑制剂，通过连接剂与类固醇结合，从而使类固醇将该共轭物靶向到细胞核，以及其制备和使用的方法。

  公开号：

  WO2021097046A1
• 作为产物：
  描述：

  米非司酮 在 碘 、 potassium acetate 、 碳酸氢钠 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 水 为溶剂， 反应 19.0h， 生成 (8S,11R,13S,14S,17S)-17-hydroxy-11-(4-((6-hydroxyhexyl)(methyl)amino)phenyl)-13-methyl-17-(prop-1-yn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one
  参考文献：
  名称：

  WO2024073626A2

  摘要：

  公开号：

文献信息

• Syntheses and Antigestagenic Activity of Mifepristone Derivatives
  作者：Claudia Hödl、Katrin Raunegger、Rainer Strommer、Gerhard F. Ecker、Olaf Kunert、Sonja Sturm、Christoph Seger、Ernst Haslinger、Rudolf Steiner、Wolfgang S. L. Strauss、Hans-Wolfgang Schramm

  DOI：10.1021/jm800985z

  日期：2009.3.12

  A series of mifepristone derivatives with different "linker groups" in position 4' of the phenyl ring in the 11 beta-position of the steroid scaffold (2-41) have been synthesized. Their antigestagenic activites were determined in a cell-based assay (alkali phosphatase assay in T47-D breast cancer cells) and compared with that of the parent compound mifepristone. SAR and QSAR studies reveal the influence of both lipophilicity and partial charge based van der Waals surface area descriptors on biological activity. Within the series of compounds described in this study, three n-mifepristone derivatives are identified with considerably high antigestagenic activity. These compounds are regarded as useful starting materials for the synthesis of either physiologically stable or cleavable progesterone receptor-binding conjugates for therapeutic or diagnostic purposes.
• ANTI-CANCER NUCLEAR HORMONE RECEPTOR-TARGETING COMPOUNDS
  申请人：Nuvation Bio Inc.

  公开号：US20210214316A1

  公开（公告）日：2021-07-15

  The disclosure relates to anti-cancer compounds derived from nuclear steroid receptor binders, to products containing the same, as well as to methods of their use and preparation.
• WO2024097775A1
  申请人：——

  公开号：——

  公开（公告）日：——
• [EN] ANTI-CANCER NUCLEAR HORMONE RECEPTOR-TARGETING COMPOUNDS<br/>[FR] COMPOSÉS CIBLANT DES RÉCEPTEURS HORMONAUX NUCLÉAIRES ANTICANCÉREUX
  申请人：NUVATION BIO INC

  公开号：WO2021097046A1

  公开（公告）日：2021-05-20

  The disclosure relates to anti-cancer compounds which are anti-cancer PARP inhibitors of formula Al, A2, A3 or A4 conjugated by a linker to a steroid, whereby the steroid targets the conjugate to the nucleus, as well as to methods for their preparation and use. (I)

  该披露涉及抗癌化合物，这些化合物是公式Al、A2、A3或A4的抗癌PARP抑制剂，通过连接剂与类固醇结合，从而使类固醇将该共轭物靶向到细胞核，以及其制备和使用的方法。
• WO2024073626A2
  申请人：——

  公开号：——

  公开（公告）日：——