5-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R,3Z,5Z)-2-methylidenecyclodeca-3,5-dien-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N,3-N-bis[(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]benzene-1,3,5-tricarboxamide

• 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: 5-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R,3Z,5Z)-2-methylidenecyclodeca-3,5-dien-1-yl]carbamoyl]pyrrolidin-3-yl]-1-N,3-N-bis[(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]benzene-1,3,5-tricarboxamide
• 化学式: C₈₅H₁₂₁N₁₅O₁₂
• 分子量: 1545.0
• InChiKey: LYADKCTWYKFQEB-CNRAVQJESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8
• 重原子数：
  112
• 可旋转键数：
  27
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  359
• 氢给体数：
  12
• 氢受体数：
  15

文献信息

• Smac mimetic dimers and trimers useful as anti-cancer agents
  申请人：Joyant Pharmaceuticals, Inc.

  公开号：US20140127155A1

  公开（公告）日：2014-05-08

  The invention provides small molecule mimics of the Smac peptide that are dimer-like or trimer-like compounds having two or three amide-containing domains connected by a linker. These compounds are useful to promote apoptosis. The invention includes pharmaceutical compositions comprising such compounds and methods to use them to treat conditions including cancer and autoimmune disorders.

  这项发明提供了Smac肽的小分子类似物，它们是二聚体或三聚体化合物，具有由连接剂连接的两个或三个含酰胺的结构域。这些化合物有助于促进细胞凋亡。该发明包括包含这些化合物的药物组合物和使用它们治疗癌症和自身免疫性疾病等病症的方法。