5-(1-(tert-butoxycarbonyl)piperidin-4-ylamino)-2-methyl-4-nitropyridine 1-oxide | 932035-18-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 5-(1-(tert-butoxycarbonyl)piperidin-4-ylamino)-2-methyl-4-nitropyridine 1-oxide
• 英文别名: 4-(6-methyl-4-nitro-pyridin-N-oxide-3-ylamino)-piperidine-1-carboxylic acid tert-butyl ester；Tert-butyl 4-[(6-methyl-4-nitro-1-oxidopyridin-1-ium-3-yl)amino]piperidine-1-carboxylate
• CAS: 932035-18-2
• 化学式: C₁₆H₂₄N₄O₅
• 分子量: 352.39
• InChiKey: FSDSTTZTPBRNQI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  113
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  5-(1-(tert-butoxycarbonyl)piperidin-4-ylamino)-2-methyl-4-nitropyridine 1-oxide 在 原甲酸三甲酯 作用下， 以 甲苯 为溶剂， 反应 30.0h， 以84%的产率得到tert-butyl 4-(6-methyl-3H-imidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate
  参考文献：
  名称：

  Structure-Based Drug Design of Novel Potent and Selective Tetrahydropyrazolo[1,5-a]pyrazines as ATR Inhibitors

  摘要：

  A saturation strategy focused on improving the selectivity and physicochemical properties of ATR inhibitor HTS hit 1 led to a novel series of highly potent and selective tetrahydropyrazolo[1,5-a]pyrazines. Use of PI3K alpha mutants as ATR crystal structure surrogates was instrumental in providing cocrystal structures to guide the medicinal chemistry designs. Detailed DMPK studies involving cyanide and GSH as trapping agents during microsomal incubations, in addition to deuterium-labeled compounds as mechanistic probes uncovered the molecular basis for the observed CYP3A4 TDI in the series.

  DOI：

  10.1021/ml500353p
• 作为产物：
  描述：

  2‐methyl‐5‐fluoropyridine 1‐oxide 在 硫酸 、 硝酸 、 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 2.0h， 生成 5-(1-(tert-butoxycarbonyl)piperidin-4-ylamino)-2-methyl-4-nitropyridine 1-oxide
  参考文献：
  名称：

  Structure-Based Drug Design of Novel Potent and Selective Tetrahydropyrazolo[1,5-a]pyrazines as ATR Inhibitors

  摘要：

  A saturation strategy focused on improving the selectivity and physicochemical properties of ATR inhibitor HTS hit 1 led to a novel series of highly potent and selective tetrahydropyrazolo[1,5-a]pyrazines. Use of PI3K alpha mutants as ATR crystal structure surrogates was instrumental in providing cocrystal structures to guide the medicinal chemistry designs. Detailed DMPK studies involving cyanide and GSH as trapping agents during microsomal incubations, in addition to deuterium-labeled compounds as mechanistic probes uncovered the molecular basis for the observed CYP3A4 TDI in the series.

  DOI：

  10.1021/ml500353p

文献信息

• MCH receptor antagonists
  申请人：Berthel Joseph Steven

  公开号：US20070078165A1

  公开（公告）日：2007-04-05

  Provided herein are compounds of the formula (I): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of obesity, hyperphagia, anxiety, depression and related disorders and diseases.

  本文提供了以下式(I)的化合物及其药学上可接受的盐，其中取代基如规范中所披露的那样。这些化合物及含有它们的药物组合物对于治疗肥胖、暴饮暴食、焦虑、抑郁以及相关的疾病和疾病非常有用。
• INDANE DERIVATIVES AS MCH RECEPTOR ANTAGONISTS
  申请人：F.HOFFMANN-LA ROCHE AG

  公开号：EP1934199B1

  公开（公告）日：2009-04-22
• US7803816B2
  申请人：——

  公开号：US7803816B2

  公开（公告）日：2010-09-28