4-{N-[4-[4-(4-[2,4-dioxothiazolidin-5-ylmethyl]phenoxyacetylamino)-3-(N-t-butoxycarbonyl-N-methylamino)phenoxy]-2,6-dimethylphenyl]aminomethyl}-2-propyl-1-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-1H-imidazole-5-carboxylic acid ethyl ester | 1350441-01-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-{N-[4-[4-(4-[2,4-dioxothiazolidin-5-ylmethyl]phenoxyacetylamino)-3-(N-t-butoxycarbonyl-N-methylamino)phenoxy]-2,6-dimethylphenyl]aminomethyl}-2-propyl-1-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-1H-imidazole-5-carboxylic acid ethyl ester
• 英文别名: ethyl 5-[[4-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]-2,6-dimethylanilino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• CAS: 1350441-01-8
• 化学式: C₅₆H₆₀N₁₀O₉S
• 分子量: 1049.22
• InChiKey: PXTYQRVSDZDECK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.7
• 重原子数：
  76
• 可旋转键数：
  23
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  259
• 氢给体数：
  4
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  4-{N-[4-[4-(4-[2,4-dioxothiazolidin-5-ylmethyl]phenoxyacetylamino)-3-(N-t-butoxycarbonyl-N-methylamino)phenoxy]-2,6-dimethylphenyl]aminomethyl}-2-propyl-1-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-1H-imidazole-5-carboxylic acid ethyl ester 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 7.0h， 以35 mg的产率得到4-{N-[4-[2-(4-[2,4-dioxothiazolidin-5-ylmethyl]phenoxymethyl)-1-methyl-1H-benzimidazol-6-yloxy]-2,6-dimethylphenyl]aminomethyl}-2-propyl-1-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-1H-imidazole-5-carboxylic acid ethyl ester hydrochloride
  参考文献：
  名称：

  EP2581373

  摘要：

  公开号：
• 作为产物：
  描述：

  4-{N-[2,6-dimethyl-4-(4-amino-3-(N-t-butoxycarbonyl-N-methylamino)phenoxy)phenyl]aminomethyl}-2-propyl-1-[2'-(1-triphenylmethyl-1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-1H-imidazole-5-carboxylic acid ethyl ester 、 4-(2,4-二氧代噻唑啉-5-基甲基)苯氧乙酸 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以61mg的产率得到4-{N-[4-[4-(4-[2,4-dioxothiazolidin-5-ylmethyl]phenoxyacetylamino)-3-(N-t-butoxycarbonyl-N-methylamino)phenoxy]-2,6-dimethylphenyl]aminomethyl}-2-propyl-1-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-1H-imidazole-5-carboxylic acid ethyl ester
  参考文献：
  名称：

  EP2581373

  摘要：

  公开号：

文献信息

• BENZO-OR PYRIDO-IMIDAZOLE DERIVATIVE
  申请人：Fujita Takashi

  公开号：US20130165446A1

  公开（公告）日：2013-06-27

  The present invention addresses the problem of finding a compound having both PPAR activation activity and angiotensin receptor antagonistic activity. The present invention is a benzo- or pyrido-imidazole derivative represented by general formula (I), a pharmaceutically acceptable salt thereof, or a ester or amide thereof (where A is biphenyl methyl-imidazolyl, biphenyl methyl-benzimidazolyl, or the like, B is divalent benzimidazolyl or the like, C is carboxyl or the like, E is divalent phenyl, naphthyl, or the like, G is a dangling bond, oxygen, or the like, Q is oxygen or sulfur, n is an integer from 1 to 6, p is an integer from 1 to 6, V is a dangling bond, oxygen, or the like, and R is hydrogen, alkyl, or the like).

  本发明解决了寻找既具有PPAR激活活性又具有血管紧张素受体拮抗活性的化合物的问题。本发明是一种由通式（I）表示的苯并或吡啶-咪唑衍生物，其药学上可接受的盐，或其酯或酰胺（其中A是联苯甲基咪唑基，联苯甲基苯并咪唑基或类似物，B是二价苯并咪唑基或类似物，C是羧基或类似物，E是二价苯基，萘基或类似物，G是悬键，氧或类似物，Q是氧或硫，n是从1到6的整数，p是从1到6的整数，V是悬键，氧或类似物，R是氢，烷基或类似物）。
• BENZO- OR PYRIDO-IMIDAZOLE DERIVATIVE
  申请人：Fujita, Takashi

  公开号：EP2581373A1

  公开（公告）日：2013-04-17

  The present invention addresses the problem of finding a compound having both PPAR activation activity and angiotensin receptor antagonistic activity. The present invention is a benzo- or pyrido-imidazole derivative represented by general formula (I), a pharmaceutically acceptable salt thereof, or a ester or amide thereof (where A is biphenyl methyl-imidazolyl, biphenyl methyl-benzimidazolyl, or the like, B is divalent benzimidazolyl or the like, C is carboxyl or the like, E is divalent phenyl, naphthyl, or the like, G is a dangling bond, oxygen, or the like, Q is oxygen or sulfur, n is an integer from 1 to 6, p is an integer from 1 to 6, V is a dangling bond, oxygen, or the like, and R is hydrogen, alkyl, or the like).

  本发明要解决的问题是找到一种既具有 PPAR 激活活性又具有血管紧张素受体拮抗活性的化合物。本发明是通式（I）代表的苯并咪唑或吡啶咪唑衍生物、其药学上可接受的盐或其酯或酰胺（其中 A 是联苯甲基咪唑基、联苯甲基苯并咪唑基或类似物，B 是二价苯并咪唑基或类似物、C 是羧基或类似物，E 是二价苯基、萘基或类似物，G 是悬键、氧或类似物，Q 是氧或硫，n 是 1 到 6 的整数，p 是 1 到 6 的整数，V 是悬键、氧或类似物，R 是氢、烷基或类似物）。