{(S)-4-Methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-carbamoyl]-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid methyl ester | 193534-43-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: {(S)-4-Methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-carbamoyl]-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid methyl ester
• 英文别名: methyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
• CAS: 193534-43-9
• 化学式: C₂₂H₂₄N₆O₄
• 分子量: 436.47
• InChiKey: SFFLSNLLWNBEAV-KRWDZBQOSA-N

物化性质

• 密度：
  1.44±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  129
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  {(S)-4-Methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-carbamoyl]-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid methyl ester 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 以95%的产率得到{(S)-4-Methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-carbamoyl]-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
  参考文献：
  名称：

  Discovery of an imidazopyridine-containing 1,4-benzodiazepine nonpeptide vitronectin receptor (αvβ3) antagonist with efficacy in a restenosis model

  摘要：

  In the 3-oxo-1,4-benzodiazepine-2-acetic acid series of vitronectin receptor (alpha v beta 3) antagonists, a compound containing an imidazopyridine arginine mimetic was discovered which had sufficient potency and iv pharmacokinetics for demonstration of efficacy in a rat restenosis model. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00556-3
• 作为产物：
  描述：

  2-氨基-6-甲基吡啶 在 palladium on activated charcoal TEA 、 硫酸 、 氢气 、 硝酸 、 1-羟基苯并三唑 、 溶剂黄146 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 、 氯甲酸异丁酯 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 {(S)-4-Methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-ylmethyl)-carbamoyl]-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid methyl ester
  参考文献：
  名称：

  Discovery of an imidazopyridine-containing 1,4-benzodiazepine nonpeptide vitronectin receptor (αvβ3) antagonist with efficacy in a restenosis model

  摘要：

  In the 3-oxo-1,4-benzodiazepine-2-acetic acid series of vitronectin receptor (alpha v beta 3) antagonists, a compound containing an imidazopyridine arginine mimetic was discovered which had sufficient potency and iv pharmacokinetics for demonstration of efficacy in a rat restenosis model. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00556-3