(S)-2-(4-(5-chloro-2-(isopropylamino)pyridin-4-yl)-1H-pyrrole-2-carboxamido)-2-(3-chlorophenyl)ethyl 1-(1-(4-(3-(2,4-dihydroxy-5-isopropylphenyl)-5-(ethylcarbamoyl)-4H-1,2,4-triazol-4-yl)-2-fluorobenzyl)piperidine-4-carbonyl)piperidine-4-carboxylate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: (S)-2-(4-(5-chloro-2-(isopropylamino)pyridin-4-yl)-1H-pyrrole-2-carboxamido)-2-(3-chlorophenyl)ethyl 1-(1-(4-(3-(2,4-dihydroxy-5-isopropylphenyl)-5-(ethylcarbamoyl)-4H-1,2,4-triazol-4-yl)-2-fluorobenzyl)piperidine-4-carbonyl)piperidine-4-carboxylate
• 英文别名: [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)pyridin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
• 化学式: C₅₄H₆₁Cl₂FN₁₀O₇
• 分子量: 1052.05
• InChiKey: QBUGEYPDOIYEQN-WBVITSLISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.9
• 重原子数：
  74
• 可旋转键数：
  18
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  220
• 氢给体数：
  6
• 氢受体数：
  13

反应信息

• 作为产物：
  描述：

  4-[5-氯-2-[(1-甲基乙基)氨基]-4-吡啶基]-N-[(1S)-1-(3-氯苯基)-2-羟基乙基]-1H-吡咯-2-甲酰胺 在 4-二甲氨基吡啶 、 1,2-二氯乙烷 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 5.0h， 生成 (S)-2-(4-(5-chloro-2-(isopropylamino)pyridin-4-yl)-1H-pyrrole-2-carboxamido)-2-(3-chlorophenyl)ethyl 1-(1-(4-(3-(2,4-dihydroxy-5-isopropylphenyl)-5-(ethylcarbamoyl)-4H-1,2,4-triazol-4-yl)-2-fluorobenzyl)piperidine-4-carbonyl)piperidine-4-carboxylate
  参考文献：
  名称：

  [EN] HSP90 INHIBITOR DRUG CONJUGATES
  [FR] CONJUGUÉS DE TYPE INHIBITEUR DE HSP90-MÉDICAMENT

  摘要：

  本发明提供了Hsp90药物偶联物（HDCs），包括Hsp90配体或其前药、连接子基团和药物负载基团。该发明还提供了使用HDC治疗受试者的疾病或障碍的方法，例如癌症。

  公开号：

  WO2017151425A1

文献信息

• [EN] HSP90-TARGETING CONJUGATES AND FORMULATIONS THEREOF<br/>[FR] CONJUGUÉS CIBLANT HSP90 ET FORMULATIONS DE CES DERNIERS
  申请人：TARVEDA THERAPEUTICS INC

  公开号：WO2019118830A1

  公开（公告）日：2019-06-20

  Conjugates of an active agent attached to a targeting moiety, such as an HSP90 binding moiety, via a linker, and particles comprising such conjugates have been designed. Such conjugates and particles can provide improved temporospatial delivery of the active agent, improved biodistribution and penetration in tumor, and/or decreased toxicity. Methods of making the conjugates, the particles, and the formulations thereof are provided. Methods of administering the formulations to a subject in need thereof are provided, for example, to treat or prevent cancer.

  将活性剂与靶向基团（如HSP90结合基团）通过连接剂连接在一起，设计了包含这种共轭物的粒子。这种共轭物和粒子可以提供改善活性剂的时间空间传递、改善在肿瘤中的生物分布和渗透性，以及/或减少毒性。提供了制备这种共轭物、粒子和其配方的方法。提供了将这些配方用于治疗或预防癌症等需求的方法。
• HSP90 INHIBITOR DRUG CONJUGATES
  申请人：Madrigal Pharmaceuticals, Inc.

  公开号：EP3423112A1

  公开（公告）日：2019-01-09
• HSP90-TARGETING CONJUGATES AND FORMULATIONS THEREOF
  申请人：TARVEDA THERAPEUTICS, INC.

  公开号：US20210000966A1

  公开（公告）日：2021-01-07

  Conjugates of an active agent attached to a targeting moiety, such as an HSP90 binding moiety, via a linker, and particles comprising such conjugates have been designed. Such conjugates and particles can provide improved temporospatial delivery of the active agent, improved biodistribution and penetration in tumor, and/or decreased toxicity. Methods of making the conjugates, the particles, and the formulations thereof are provided. Methods of administering the formulations to a subject in need thereof are provided, for example, to treat or prevent cancer.