5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-piperazin-1-yl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

• 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: 5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-piperazin-1-yl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
• 化学式: C₂₈H₄₀N₂O₂
• 分子量: 436.6
• InChiKey: IYIRWHXHSLRJEA-BUIAEOGNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  32
• 可旋转键数：
  2
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  41.6
• 氢给体数：
  1
• 氢受体数：
  4

文献信息

• [EN] CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS<br/>[FR] CERTAINES ENTITÉS CHIMIQUES, COMPOSITIONS ET PROCÉDÉS
  申请人：NEUPHARMA INC

  公开号：WO2013165924A1

  公开（公告）日：2013-11-07

  Chemical entities that are novel compounds, pharmaceutical compositions and methods of treatment of cancer are described.

  描述了新化合物、药物组合物和治疗癌症的方法的化学实体。
• CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS
  申请人：NEUPHARMA, INC.

  公开号：US20160039865A1

  公开（公告）日：2016-02-11

  Chemical entities that are novel compounds, pharmaceutical compositions and methods of treatment of cancer are described.

  本文描述了新化合物、制药组合物和治疗癌症的方法。
• BUFADIENOLIDE COMPOUNDS SUBSTITUTED IN POSITION 3 BY AN AMINE GROUP FOR USE IN THE TREATMENT OF CANCER
  申请人：Neupharma, Inc.

  公开号：EP3453713A1

  公开（公告）日：2019-03-13

  The present application relates to cardenolide and bufadienolide derivatives of formula (I), wherein R15= -C(O)-NR17R18, wherein R17 and R18 are joined together with any intervening atoms to form an optionally substituted heterocycloalkyl ring, as well as pharmaceutical compositions thereof and these compounds of formula (I) for use in the treatment of cancer.

  本申请涉及式（I）的卡尔德内酯和布法迪内酯衍生物，其中 R15= -C（O）-NR17R18，其中 R17 和 R18 与任何中间原子连接在一起形成任选取代的杂环烷基环，以及其药物组合物和这些用于治疗癌症的式 （I）化合物。
• Certain chemical entities, compositions, and methods
  申请人：NeuPharma, Inc.

  公开号：US11325940B2

  公开（公告）日：2022-05-10

  Chemical entities that are novel compounds, pharmaceutical compositions and methods of treatment of cancer are described.

  介绍了治疗癌症的新型化合物、药物组合物和方法的化学实体。
• BUFADIENOLIDE COMPOUNDS SUBSTITUTED IN POSITION 3 BY A HETEROCYCLIC AMINE FOR USE IN THE TREATMENT OF CANCER
  申请人：Neupharma, Inc.

  公开号：EP2852285B1

  公开（公告）日：2018-08-08