2-[(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid | 603070-41-3

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2-[(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• 英文别名: 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• CAS: 603070-41-3
• 化学式: C₁₂H₁₃N₃O₂S
• mdl: MFCD04200587
• 分子量: 263.32
• InChiKey: PGMJHCVJXIPNFL-UHFFFAOYSA-N

物化性质

• 沸点：
  521.2±60.0 °C(Predicted)
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  93.3
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-[(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid 、 邻氯苯胺 在 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
  参考文献：
  名称：

  Synthesis and biological evaluations of sulfanyltriazoles as novel HIV-1 non-nucleoside reverse transcriptase inhibitors

  摘要：

  A novel sulfanyltriazole was discovered as an HIV-1 non-nucleoside reverse transcriptase inhibitor via HTS using a cell-based assay. Chemical modifications and molecular modeling studies were carried out to establish its SAR and understand its interactions with the enzyme. These modifications led to the identification of sulfanyltriazoles with low nanomolar potency for inhibiting HIV-1 replication and promising activities against selected NNRTI resistant mutants. These novel and potent sulfanyltriazoles could serve as advanced leads for further optimization. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.096
• 作为产物：
  描述：

  4-苄基-3-氨基硫脲 在 吡啶 、 sodium hydroxide 、 三乙胺 作用下， 以 二氯甲烷 、 氯仿 为溶剂， 反应 13.0h， 生成 2-[(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
  参考文献：
  名称：

  Synthesis and biological evaluations of sulfanyltriazoles as novel HIV-1 non-nucleoside reverse transcriptase inhibitors

  摘要：

  A novel sulfanyltriazole was discovered as an HIV-1 non-nucleoside reverse transcriptase inhibitor via HTS using a cell-based assay. Chemical modifications and molecular modeling studies were carried out to establish its SAR and understand its interactions with the enzyme. These modifications led to the identification of sulfanyltriazoles with low nanomolar potency for inhibiting HIV-1 replication and promising activities against selected NNRTI resistant mutants. These novel and potent sulfanyltriazoles could serve as advanced leads for further optimization. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.096

文献信息

• Compounds, Compositions and Methods of Using Same for Modulating Uric Acid Levels
  申请人：GUNIC Esmir

  公开号：US20130040907A1

  公开（公告）日：2013-02-14

  Described herein are compounds useful in the modulation of blood uric acid levels, formulations containing them and methods of making and using them. In some embodiments, the compounds described herein are used in the treatment or prevention of disorders related to aberrant levels of uric acid.

  本文描述了在调节血尿酸水平方面有用的化合物，包含它们的配方以及制备和使用它们的方法。在某些实施例中，所述化合物用于治疗或预防与尿酸异常水平相关的疾病。
• Compounds, compositions and methods of using same for modulating uric acid levels
  申请人：Ardea Biosciences, Inc.

  公开号：US20160221969A1

  公开（公告）日：2016-08-04

  Described herein are compounds useful in the modulation of blood uric acid levels, formulations containing them and methods of making and using them. In some embodiments, the compounds described herein are used in the treatment or prevention of disorders related to aberrant levels of uric acid.

  本文描述的是在调节血液尿酸水平方面有用的化合物，包含它们的配方以及制备和使用它们的方法。在某些实施例中，本文所描述的化合物可用于治疗或预防与异常尿酸水平相关的疾病。
• COMPOUNDS, COMPOSITIONS AND METHODS OF USING SAME FOR MODULATING URIC ACID LEVELS
  申请人：ARDEA BIOSCIENCES, INC.

  公开号：US20140128338A1

  公开（公告）日：2014-05-08

  Described herein are compounds useful in the modulation of blood uric acid levels, formulations containing them and methods of making and using them. In some embodiments, the compounds described herein are used in the treatment or prevention of disorders related to aberrant levels of uric acid.

  本文描述了用于调节血尿酸水平的化合物，包含它们的制剂和制备和使用它们的方法。在某些实施例中，所述化合物用于治疗或预防与异常尿酸水平相关的疾病。
• US8173690B2
  申请人：——

  公开号：US8173690B2

  公开（公告）日：2012-05-08
• US8242154B2
  申请人：——

  公开号：US8242154B2

  公开（公告）日：2012-08-14