2-(3-allyloxyphenyl)ethanol | 372522-93-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-(3-allyloxyphenyl)ethanol
• 英文别名: 2-(3-Allyloxyphenyl)ethanol；2-(3-prop-2-enoxyphenyl)ethanol
• CAS: 372522-93-5
• 化学式: C₁₁H₁₄O₂
• 分子量: 178.231
• InChiKey: KVHFQRBFHHEFFX-UHFFFAOYSA-N

物化性质

• 沸点：
  297.3±20.0 °C(Predicted)
• 密度：
  1.037±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  13
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  29.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-(3-allyloxyphenyl)ethanol 在 sodium tetrahydroborate 、 四(三苯基膦)钯 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 为溶剂， 反应 19.0h， 生成 [3-[2-(3-Hydroxyphenyl)ethoxy]phenyl] 2,3-dichlorobenzenesulfonate
  参考文献：
  名称：

  Statistical Molecular Design, Parallel Synthesis, and Biological Evaluation of a Library of Thrombin Inhibitors

  摘要：

  A library of thrombin inhibitors has been designed using statistical molecular design. An aromatic scaffold was used, with three varied positions corresponding to three pockets at the active site of thrombin (the S-, P-, and D-pockets). The selection was performed in the building block space, and previously acquired data were included in the design procedure. The design resulted in six, four, and six building blocks for the first (S), second (P), and third (D) pockets, respectively. A second round of selection applied to the combined selected building blocks resulted in a subset of 18 compounds. The selected library was synthesized in parallel and biologically evaluated. The compounds were analyzed with respect to their inhibition (pIC(50)) of thrombin; membrane permeability, estimated by migration behavior in micellar media (CE log k') and pK(a); and specificity with respect to inhibition (K-i) of trypsin. Multivariate QSAR studies of the responses yielded valuable results and information that could only be found using statistical molecular design in combination with multivariate analysis.

  DOI：

  10.1021/jm010833f
• 作为产物：
  描述：

  2-(3-羟基苯基)乙醇 、 3-溴丙烯 在 甲醇 、 potassium carbonate 作用下， 以 氯仿 为溶剂， 以100%的产率得到2-(3-allyloxyphenyl)ethanol
  参考文献：
  名称：

  Statistical Molecular Design, Parallel Synthesis, and Biological Evaluation of a Library of Thrombin Inhibitors

  摘要：

  A library of thrombin inhibitors has been designed using statistical molecular design. An aromatic scaffold was used, with three varied positions corresponding to three pockets at the active site of thrombin (the S-, P-, and D-pockets). The selection was performed in the building block space, and previously acquired data were included in the design procedure. The design resulted in six, four, and six building blocks for the first (S), second (P), and third (D) pockets, respectively. A second round of selection applied to the combined selected building blocks resulted in a subset of 18 compounds. The selected library was synthesized in parallel and biologically evaluated. The compounds were analyzed with respect to their inhibition (pIC(50)) of thrombin; membrane permeability, estimated by migration behavior in micellar media (CE log k') and pK(a); and specificity with respect to inhibition (K-i) of trypsin. Multivariate QSAR studies of the responses yielded valuable results and information that could only be found using statistical molecular design in combination with multivariate analysis.

  DOI：

  10.1021/jm010833f

文献信息

• [EN] MACROCYCLIC PURINES FOR THE TREATMENT OF VIRAL INFECTIONS<br/>[FR] PURINES MACROCYCLIQUES DESTINÉES AU TRAITEMENT D'INFECTIONS VIRALES
  申请人：JANSSEN R & D IRELAND

  公开号：WO2014009509A1

  公开（公告）日：2014-01-16

  This invention relates macrocyclic purine derivatives having formula (I), processes for their preparation, pharmaceutical compositions, and their use in treating viral infections.

  这项发明涉及具有式(I)的大环嘌呤衍生物，其制备方法，药物组合物以及它们在治疗病毒感染中的应用。
• Macrocyclic purines for the treatment of viral infections
  申请人：Janssen Sciences Ireland UC

  公开号：US10280180B2

  公开（公告）日：2019-05-07

  This invention relates macrocyclic purine derivatives, processes for their preparation, pharmaceutical compositions, and their use in treating viral infections.

  本发明涉及大环嘌呤衍生物、其制备工艺、药物组合物及其在治疗病毒感染中的用途。
• MACROCYCLIC PURINES FOR THE TREATMENT OF VIRAL INFECTIONS
  申请人：Janssen Sciences Ireland UC

  公开号：EP2872515B1

  公开（公告）日：2016-06-08
• Statistical Molecular Design, Parallel Synthesis, and Biological Evaluation of a Library of Thrombin Inhibitors
  作者：Anna Linusson、Johan Gottfries、Thomas Olsson、Eivor Örnskov、Staffan Folestad、Bo Nordén、Svante Wold

  DOI：10.1021/jm010833f

  日期：2001.10.1

  A library of thrombin inhibitors has been designed using statistical molecular design. An aromatic scaffold was used, with three varied positions corresponding to three pockets at the active site of thrombin (the S-, P-, and D-pockets). The selection was performed in the building block space, and previously acquired data were included in the design procedure. The design resulted in six, four, and six building blocks for the first (S), second (P), and third (D) pockets, respectively. A second round of selection applied to the combined selected building blocks resulted in a subset of 18 compounds. The selected library was synthesized in parallel and biologically evaluated. The compounds were analyzed with respect to their inhibition (pIC(50)) of thrombin; membrane permeability, estimated by migration behavior in micellar media (CE log k') and pK(a); and specificity with respect to inhibition (K-i) of trypsin. Multivariate QSAR studies of the responses yielded valuable results and information that could only be found using statistical molecular design in combination with multivariate analysis.