3-nitrooxypropyl 3-amino-2-butenoate | 88593-99-1

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 3-nitrooxypropyl 3-amino-2-butenoate
• 英文别名: 3-(Nitrooxy)propyl 3-aminobut-2-enoate；3-nitrooxypropyl 3-aminobut-2-enoate
• CAS: 88593-99-1
• 化学式: C₇H₁₂N₂O₅
• 分子量: 204.183
• InChiKey: GABNYMXDXXJNOE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  14
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  107
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-硝基乙酮 、 3-nitrooxypropyl 3-amino-2-butenoate 、 间硝基苯甲醛 以 异丙醇 为溶剂， 反应 8.0h， 以30%的产率得到(±)3-nitrooxypropyl 1,4-Dihydro-2,6-dimethyl-5-nitro-4-(3-nitrophenyl)pyridine-3-carboxylate
  参考文献：
  名称：

  Ligand-based design, in silico ADME-Tox filtering, synthesis and biological evaluation to discover new soluble 1,4-DHP-based CFTR activators

  摘要：

  The altered gating of the mutant CFTR chloride channel cystic fibrosis (CF) may be corrected by small molecules called potentiators. We present a molecular scale simulation system for the discovery of Delta F508-CFTR soluble potentiators. Results report the design, ADME-Tox prediction, synthesis, solubility determination and in vitro biological evaluation of two 1,4-dihydropyridines (DHPs). Compound 1 shows a promising ADME-Tox profile and good potency. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.07.017

文献信息

• 1,4-dihydropyridine derivatives
  申请人：TAISHO PHARMACEUTICAL CO. LTD

  公开号：EP0370821B1

  公开（公告）日：1994-09-14
• US5047543A
  申请人：——

  公开号：US5047543A

  公开（公告）日：1991-09-10
• Ligand-based design, in silico ADME-Tox filtering, synthesis and biological evaluation to discover new soluble 1,4-DHP-based CFTR activators
  作者：Sonja Visentin、Giuseppe Ermondi、Claudio Medana、Nicoletta Pedemonte、Luis Galietta、Giulia Caron

  DOI：10.1016/j.ejmech.2012.07.017

  日期：2012.9

  The altered gating of the mutant CFTR chloride channel cystic fibrosis (CF) may be corrected by small molecules called potentiators. We present a molecular scale simulation system for the discovery of Delta F508-CFTR soluble potentiators. Results report the design, ADME-Tox prediction, synthesis, solubility determination and in vitro biological evaluation of two 1,4-dihydropyridines (DHPs). Compound 1 shows a promising ADME-Tox profile and good potency. (C) 2012 Elsevier Masson SAS. All rights reserved.