2-methylamino-N-{2-(6-{1-methyl-2-(2-methylamino-propionylamino)-3-oxo-3-[2-(5-phenoxy-tetrazol-1-ylmethyl)-pyrrolidin-1-yl]-propoxy}-hexa-2,4-diynyloxy)-1-[2-(5-phenoxy-tetrazol-1-ylmethyl)-pyrrolidine-1-carbonyl]-propyl}-propionamide | 863671-59-4

• 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: 2-methylamino-N-{2-(6-{1-methyl-2-(2-methylamino-propionylamino)-3-oxo-3-[2-(5-phenoxy-tetrazol-1-ylmethyl)-pyrrolidin-1-yl]-propoxy}-hexa-2,4-diynyloxy)-1-[2-(5-phenoxy-tetrazol-1-ylmethyl)-pyrrolidine-1-carbonyl]-propyl}-propionamide
• 英文别名: (2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
• CAS: 863671-59-4
• 化学式: C₄₆H₆₀N₁₄O₈
• 分子量: 937.071
• InChiKey: MKAMXRLJVVQGPR-RAUIGOKHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  68
• 可旋转键数：
  23
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  247
• 氢给体数：
  4
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate 在 哌啶 作用下， 以 二氯甲烷 为溶剂， 反应 0.08h， 以75%的产率得到2-methylamino-N-{2-(6-{1-methyl-2-(2-methylamino-propionylamino)-3-oxo-3-[2-(5-phenoxy-tetrazol-1-ylmethyl)-pyrrolidin-1-yl]-propoxy}-hexa-2,4-diynyloxy)-1-[2-(5-phenoxy-tetrazol-1-ylmethyl)-pyrrolidine-1-carbonyl]-propyl}-propionamide
  参考文献：
  名称：

  Dimeric small molecule potentiators of apoptosis

  摘要：

  Caspase活性和细胞凋亡会通过通用公式M1-M2的活性二聚Smac肽模拟物来促进，其中M1和M2是单体Smac模拟物，L是共价连接剂。将靶癌细胞或炎症细胞与有效量的活性二聚Smac模拟物接触，并检测靶细胞凋亡的增加。接触步骤可以通过给予含有治疗有效量的二聚模拟物的药物组合物来实现，个体可能同时或先前接受放射治疗或化疗以治疗肿瘤增生病理。

  公开号：

  US20050197403A1

文献信息

• Dimeric Small Molecule Potentiators of Apoptosis
  申请人：Harran Patrick G.

  公开号：US20090312379A1

  公开（公告）日：2009-12-17

  Caspase activity and apoptosis are promoted using active, dimeric Smac peptide mimetics of the general formula M1-L-M2, wherein moieties M1 and M2 are monomeric Smac mimetics and L is a covalent linker. Target cancerous or inflammatory cells are contacted with an effective amount of an active, dimeric Smac mimetic, and a resultant increase in apoptosis of the target cells is detected. The contacting step may be effected by administering to a pharmaceutical composition comprising a therapeutically effective amount of The compoundic mimetic, wherein the individual may be subject to concurrent or antecedent radiation or chemotherapy for treatment of a neoproliferative pathology.

  使用活性的二聚体Smac肽类似物M1-L-M2促进Caspase活性和凋亡，其中M1和M2是单体Smac类似物，L是共价连接剂。将目标癌细胞或炎症细胞与有效量的活性二聚体Smac类似物接触，并检测目标细胞凋亡的增加。接触步骤可以通过给予包含治疗有效量的化合物类似物的药物组合物来实现，其中个体可能同时或先前接受放疗或化疗治疗新生的病理。
• US7816538B2
  申请人：——

  公开号：US7816538B2

  公开（公告）日：2010-10-19
• USRE46129E1
  申请人：——

  公开号：USRE46129E1

  公开（公告）日：2016-08-30
• Dimeric small molecule potentiators of apoptosis
  申请人：Harran G. Patrick

  公开号：US20050197403A1

  公开（公告）日：2005-09-08

  Caspase activity and apoptosis are promoted using active, dimeric Smac peptide mimetics of the general formula M1-M2, wherein moieties M1 and M2 are monomeric Smac mimetics and L is a covalent linker. Target cancerous or inflammatory cells are contacted with an effective amount of an active, dimeric Smac mimetic, and a resultant increase in apoptosis of the target cells is detected. The contacting step may be effected by administering to a pharmaceutical composition comprising a therapeutically effective amount of the dimeric mimetic, wherein the individual may be subject to concurrent or antecedent radiation or chemotherapy for treatment of a neoproliferative pathology.

  Caspase活性和细胞凋亡会通过通用公式M1-M2的活性二聚Smac肽模拟物来促进，其中M1和M2是单体Smac模拟物，L是共价连接剂。将靶癌细胞或炎症细胞与有效量的活性二聚Smac模拟物接触，并检测靶细胞凋亡的增加。接触步骤可以通过给予含有治疗有效量的二聚模拟物的药物组合物来实现，个体可能同时或先前接受放射治疗或化疗以治疗肿瘤增生病理。