(R)-2-(3-amino-1-(isoxazol-5-yl)propoxy)-6-(trifluoromethyl)nicotinonitrile oxalate | 496869-69-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: (R)-2-(3-amino-1-(isoxazol-5-yl)propoxy)-6-(trifluoromethyl)nicotinonitrile oxalate
• 英文别名: 2-[(1R)-3-amino-1-(1,2-oxazol-5-yl)propoxy]-6-(trifluoromethyl)pyridine-3-carbonitrile
• CAS: 496869-69-3
• 化学式: C₁₃H₁₁F₃N₄O₂
• 分子量: 312.251
• InChiKey: SDRHZGGFUFCFFW-SECBINFHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  22
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  98
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  (R)-2-(3-amino-1-(isoxazol-5-yl)propoxy)-6-(trifluoromethyl)nicotinonitrile oxalate 、 草酸 生成 2-[(1R)-3-amino-1-(1,2-oxazol-5-yl)propoxy]-6-(trifluoromethyl)pyridine-3-carbonitrile;oxalic acid
  参考文献：
  名称：

  The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (iNOS)

  摘要：

  By careful analysis of experimental X-ray ligand crystallographic protein data across several inhibitor series we have discovered a novel, potent and selective series of iNOS inhibitors exemplified by compound 8. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.02.061
• 作为产物：
  描述：

  2-氯-6-三氟甲基烟腈 在 盐酸 作用下， 生成 (R)-2-(3-amino-1-(isoxazol-5-yl)propoxy)-6-(trifluoromethyl)nicotinonitrile oxalate
  参考文献：
  名称：

  The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (iNOS)

  摘要：

  By careful analysis of experimental X-ray ligand crystallographic protein data across several inhibitor series we have discovered a novel, potent and selective series of iNOS inhibitors exemplified by compound 8. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.02.061

文献信息

• HETEROARYLHETEROALKYLAMINE DERIVATIVES AND THEIR USE AS INHIBITORS OF NITRIC OXIDE SYNTHASE
  申请人：AstraZeneca AB

  公开号：EP1414802B1

  公开（公告）日：2006-04-26
• Heteroarylheteroalkylamine derivatives and their use as inhibitors of nitric oxide synthase
  申请人：——

  公开号：US20040176422A1

  公开（公告）日：2004-09-09

  There are provided novel compounds of formula (I), wherein R 1 , R 2 , R 3 , Q, T, U, X, Y, V and W are as defined in the specification, and pharmaceutically acceptable salts thereof, and enantiomers and racemates thereof; together with processes for their preparation, compositions containing them and their use in therapy. The compounds are inhibitors of nitric oxide synthase and are thereby particularly useful in the treatment or prophylaxis of inflammatory disease and pain.
• The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (iNOS)
  作者：David R. Cheshire、Anders Åberg、Gunilla M.K. Andersson、Glen Andrews、Haydn G. Beaton、Timothy N. Birkinshaw、Nigel Boughton-Smith、Stephen Connolly、Tony R. Cook、Anne Cooper、Sally L. Cooper、David Cox、John Dixon、Nigel Gensmantel、Peter J. Hamley、Richard Harrison、Paul Hartopp、Helena Käck、Paul D. Leeson、Timothy Luker、Antonio Mete、Ian Millichip、David J. Nicholls、Austen D. Pimm、Steve A. St-Gallay、Alan V. Wallace

  DOI：10.1016/j.bmcl.2011.02.061

  日期：2011.4

  By careful analysis of experimental X-ray ligand crystallographic protein data across several inhibitor series we have discovered a novel, potent and selective series of iNOS inhibitors exemplified by compound 8. (C) 2011 Elsevier Ltd. All rights reserved.