4-chloro-2-[1-ethyl-3-(methylamino)propoxy]benzonitrile | 357416-38-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4-chloro-2-[1-ethyl-3-(methylamino)propoxy]benzonitrile
• 英文别名: Rac-4-chloro-2-(1-(methylamino)pentan-3-yloxy)benzonitrile hydrochloride；4-chloro-2-[1-(methylamino)pentan-3-yloxy]benzonitrile
• CAS: 357416-38-7
• 化学式: C₁₃H₁₇ClN₂O
• 分子量: 252.744
• InChiKey: VJGKGXRSJKSLFP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  17
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 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：

  4-chloro-2-[1-ethyl-3-(methylamino)propoxy]benzonitrile 在 盐酸 作用下， 生成 4-Chloro-2-[1-ethyl-3-(methylamino)propoxy]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-氯-2-氟苯腈 在 盐酸 作用下， 生成 4-chloro-2-[1-ethyl-3-(methylamino)propoxy]benzonitrile
  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

• Novel phenylheteroalkylamine derivatives
  申请人：——

  公开号：US20030065174A1

  公开（公告）日：2003-04-03

  There are provided novel compounds of formula (I), wherein R 1 , R 2 , X, Y, V, W and Z 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.

  提供了式（I）的新化合物，其中R1、R2、X、Y、V、W和Z如规范中所定义，并且其药学上可接受的盐，以及其对映体和消旋体；以及它们的制备方法，含有它们的组合物以及它们在治疗中的用途。这些化合物是一氧化氮合酶的抑制剂，因此在治疗或预防炎症性疾病和疼痛方面特别有用。
• NOVEL PHENYLHETEROALKYLAMINE DERIVATIVES
  申请人：AstraZeneca AB

  公开号：EP1263715B1

  公开（公告）日：2004-04-28
• US6900243B2
  申请人：——

  公开号：US6900243B2

  公开（公告）日：2005-05-31
• [EN] NOVEL PHENYLHETEROALKYLAMINE DERIVATIVES<br/>[FR] NOUVEAUX DERIVES DE PHENYLHETEROALKYLAMINE
  申请人：ASTRAZENECA AB

  公开号：WO2001062714A1

  公开（公告）日：2001-08-30

  There are provided novel compounds of formula (I), wherein R1, R2, X, Y, V, W and Z 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.