| 214124-19-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 214124-19-3
• 化学式: C₂₇H₃₃N₃O₂S
• 分子量: 463.644
• InChiKey: ARVMVDUIGVQJPJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.02
• 重原子数：
  33.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  87.71
• 氢给体数：
  3.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 硼烷四氢呋喃络合物 作用下， 反应 1.5h， 生成 N-(3-{[(3,5-di-tert-butyl-4-hydroxybenzyl)amino]methyl}phenyl) thiophene-2-carboximidamide
  参考文献：
  名称：

  Novel inhibitors of neuronal nitric oxide synthase with potent antioxidant properties

  摘要：

  A series of hybrid compounds possessing an nNOS pharmacophore linked to an antioxidant fragment has been synthesized. Among them, compound 8d, a propofol derivative, displayed the greatest dual potencies against nNOS (IC50 = 0.12 muM) and lipid peroxidation (IC50 = 0.4 muM) accompanied with e/nNOS selectivity (67.5). This shows that nNOS was able to accommodate very bulky groups such as di-tert-butyl or di-iso-propyl phenol in its active site. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00883-1
• 作为产物：
  描述：

  3-氨基苄基氨基甲酸叔丁酯 在 盐酸 、 氢碘酸 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 异丙醇 为溶剂， 反应 15.0h， 生成
  参考文献：
  名称：

  Novel inhibitors of neuronal nitric oxide synthase with potent antioxidant properties

  摘要：

  A series of hybrid compounds possessing an nNOS pharmacophore linked to an antioxidant fragment has been synthesized. Among them, compound 8d, a propofol derivative, displayed the greatest dual potencies against nNOS (IC50 = 0.12 muM) and lipid peroxidation (IC50 = 0.4 muM) accompanied with e/nNOS selectivity (67.5). This shows that nNOS was able to accommodate very bulky groups such as di-tert-butyl or di-iso-propyl phenol in its active site. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00883-1

文献信息

• 2-(iminomethyl) amino-phenyl derivatives, preparation, application as medicines and pharmaceutical compositions containing same
  申请人：Societe de Conseils de Recherches et d'Applications Scientifiques (S.C.R.A.S.)

  公开号：US06340700B1

  公开（公告）日：2002-01-22

  A compound of the formula wherein the substituents are defined as in the specification and their pharmaceutically acceptable salts having NOS and ROS activity.

  该化合物的分子式如下，其中取代基的定义如规范中所述，以及其具有NOS和ROS活性的药用可接受盐。