(R)-4-chloro-2-(3-(methylamino)-1-phenylpropoxy)benzonitrile hydrochloride | 735256-97-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: (R)-4-chloro-2-(3-(methylamino)-1-phenylpropoxy)benzonitrile hydrochloride
• 英文别名: 4-chloro-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile
• CAS: 735256-97-0
• 化学式: C₁₇H₁₇ClN₂O
• 分子量: 300.788
• InChiKey: MKUBTKKSMXGZTR-MRXNPFEDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  45
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (R)-4-chloro-2-(3-(methylamino)-1-phenylpropoxy)benzonitrile hydrochloride 在 盐酸 作用下， 生成 4-chloro-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;hydrochloride
  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：

  4-chloro-2-{[(1R)-3-chloro-1-phenylpropyl]oxy}benzonitrile 在 sodium iodide 作用下， 以 水 、 丙酮 为溶剂， 反应 23.0h， 生成 (R)-4-chloro-2-(3-(methylamino)-1-phenylpropoxy)benzonitrile hydrochloride
  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

• Selective Inhibitors Of i-NOS For Use Against Viral Infection
  申请人：UCL Business PLC

  公开号：US20180214430A1

  公开（公告）日：2018-08-02

  The present invention concerns compounds for use in the prevention of viral replication and/or the prevention or treatment of a viral infection, wherein the compounds are selective inhibitors of inducible nitric oxide synthase, and methods of preventing viral replication and/or preventing or treating viral infections in a subject comprising administering a prophylactically or therapeutically effective amount of the compounds.
• 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.