(2S,4R)-1-((S)-3,3-Dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-4-((4-(((3S,5S)-1-((S)-3,3-dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-5-(((R)-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)pyrrolidin-3-yl)carbamoyl)benzyl)oxy)-N-((R)-1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (2S,4R)-1-((S)-3,3-Dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-4-((4-(((3S,5S)-1-((S)-3,3-dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-5-(((R)-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)pyrrolidin-3-yl)carbamoyl)benzyl)oxy)-N-((R)-1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide
• 英文别名: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-2-carboxamide
• 化学式: C₅₉H₈₃N₉O₈
• 分子量: 1046.3
• InChiKey: CPBUAUBYAKLKOK-CEAJCNNSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  76
• 可旋转键数：
  19
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  219
• 氢给体数：
  7
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  N1-((S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-3-(((R)-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-N4-((3S,5S)-1-((S)-3,3-dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-5-(((R)-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)pyrrolidin-3-yl)succinamide 、 4-((((2S,4R)-1-((S)-2-((S)-2-((tert-butoxycarbonyl)(methyl)amino)propanamido)-3,3-dimethylbutanoyl)-2-(((R)-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)piperidin-4-yl)oxy)methyl)benzoic acid 、 tert-butyl ((S)-1-(((S)-1-((2S,4S)-4-amino-2-(((R)-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-1-oxopropan-2-yl)(methyl)carbamate 、 三氟乙酸 以 二氯甲烷 为溶剂， 反应 0.5h， 以to give the title compound (10 mg, 10% over 2 steps) as a white solid after lyophilization的产率得到(2S,4R)-1-((S)-3,3-Dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-4-((4-(((3S,5S)-1-((S)-3,3-dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-5-(((R)-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)pyrrolidin-3-yl)carbamoyl)benzyl)oxy)-N-((R)-1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide
  参考文献：
  名称：

  IAP ANTAGONISTS

  摘要：

  公开了化合物(I)的配方，该化合物调节凋亡抑制剂(IAPs)的活性，包含该化合物的药物组合物以及利用本发明的化合物治疗增生性疾病和失调凋亡疾病，如癌症的方法。

  公开号：

  US20150322111A1

文献信息

• US9783573B2
  申请人：——

  公开号：US9783573B2

  公开（公告）日：2017-10-10
• [EN] IAP ANTAGONISTS<br/>[FR] ANTAGONISTES D'IAP
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2014047024A1

  公开（公告）日：2014-03-27

  There are disclosed compounds of formula (I) that modulate the activity of inhibitors of apoptosis (lAPs), pharmaceutical compositions containing said compounds and methods of treating proliferative disorders and disorders of dysregulated apoptosis, such as cancer, utilizing the compounds of the invention. (Formula (I))
• IAP ANTAGONISTS
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20150322111A1

  公开（公告）日：2015-11-12

  There are disclosed compounds of formula (I) that modulate the activity of inhibitors of apoptosis (IAPs), pharmaceutical compositions containing said compounds and methods of treating proliferative disorders and disorders of dysregulated apoptosis, such as cancer, utilizing the compounds of the invention.

  公开了化合物(I)的配方，该化合物调节凋亡抑制剂(IAPs)的活性，包含该化合物的药物组合物以及利用本发明的化合物治疗增生性疾病和失调凋亡疾病，如癌症的方法。