5-[1-(4-甲氧基苯基)-1H-苯并咪唑-6-基]-1,3,4-恶二唑-2-硫醇 | 1005205-67-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 中文名称: 5-[1-(4-甲氧基苯基)-1H-苯并咪唑-6-基]-1,3,4-恶二唑-2-硫醇
• 英文名称: 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2-thiol
• 英文别名: 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione；5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
• CAS: 1005205-67-3
• 化学式: C₁₆H₁₂N₄O₂S
• 分子量: 324.363
• InChiKey: QBVJMUOTMRYUKR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  92.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  5-[1-(4-甲氧基苯基)-1H-苯并咪唑-6-基]-1,3,4-恶二唑-2-硫醇 、 alkaline earth salt of/the/ methylsulfuric acid 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以61%的产率得到1-(4-methoxyphenyl)-6-(5-{[3-(trifluoromethyl)benzyl]sulfanyl}-1,3,4-oxadiazol-2-yl)-1H-benzimidazole
  参考文献：
  名称：

  Design, synthesis and structure–activity relationships of 1,3,4-oxadiazole derivatives as novel inhibitors of glycogen synthase kinase-3β

  摘要：

  Glycogen synthase kinase-3beta (GSK-3beta) is implicated in abnormal hyperphosphorylation of tau protein and its inhibitors are expected to be a promising therapeutic agents for the treatment of Alzheimer's disease. Here we report design, synthesis and structure-activity relationships of a novel series of oxadiazole derivatives as GSK-3beta inhibitors. Among these inhibitors, compound 20x showed highly selective and potent GSK-3beta inhibitory activity in vitro and its binding mode was determined by obtaining the X-ray co-crystal structure of 20x and GSK-3beta.

  DOI：

  10.1016/j.bmc.2009.01.019
• 作为产物：
  描述：

  二硫化碳 、 1-(4-methoxyphenyl)-1H-benzimidazole-6-carbohydrazide 在 potassium hydroxide 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 以53%的产率得到5-[1-(4-甲氧基苯基)-1H-苯并咪唑-6-基]-1,3,4-恶二唑-2-硫醇
  参考文献：
  名称：

  GSK-3BETAINHIBITOR

  摘要：

  为了提供一种含有噁二唑化合物或其盐或其前药的GSK-3β抑制剂，用作GSK-3β相关病理或疾病的预防或治疗剂，本发明提供了一种含有由以下式（I）表示的化合物的GSK-3β抑制剂： 其中每个符号如规范中定义，或其盐或其前药。

  公开号：

  US20100069381A1

文献信息

• GSK-3β inhibitor
  申请人：Itoh Fumio

  公开号：US08492378B2

  公开（公告）日：2013-07-23

  For the purpose of providing a GSK-3β inhibitor containing an oxadiazole compound or a salt thereof or a prodrug thereof useful as an agent for the prophylaxis or treatment of a GSK-3β-related pathology or disease, the present invention provides a GSK-3β inhibitor containing a compound represented by the formula (I): wherein each symbol is as defined in the specification, or a salt thereof or a prodrug thereof.

  为了提供一种含有噁唑烷化合物或其盐或前药的GSK-3β抑制剂，该抑制剂可用作GSK-3β相关病理或疾病的预防或治疗剂，本发明提供了一种包含式（I）所表示的化合物的GSK-3β抑制剂：其中每个符号如规范中所定义，或其盐或前药。
• REGULATED BIOCIRCUIT SYSTEMS
  申请人：Obsidian Therapeutics, Inc.

  公开号：US20190192691A1

  公开（公告）日：2019-06-27

  The present invention provides regulatable biocircuit systems. Such systems provide modular and tunable protein expression systems in support of the discovery and development of therapeutic modalities.
• IDENTIFICATION AND TARGETED MODULATION OF GENE SIGNALING NETWORKS
  申请人：CAMP4 THERAPEUTICS CORPORATION

  公开号：US20210254056A1

  公开（公告）日：2021-08-19

  The present invention provides methods and compositions for the evaluation, alteration and/or optimization of gene signaling. Methods and systems are also provided which exploit the information generated in the identification of new targets and non-canonical signaling pathways.
• US8492378B2
  申请人：——

  公开号：US8492378B2

  公开（公告）日：2013-07-23
• [EN] METHODS AND SYSTEMS OF STRATIFYING INFLAMMATORY DISEASE PATIENTS<br/>[FR] PROCÉDÉS ET SYSTÈMES POUR STRATIFICATION DE PATIENTS ATTEINTS DE MALADIE INFLAMMATOIRE
  申请人：[en]CEDARS-SINAI MEDICAL CENTER

  公开号：WO2022119842A1

  公开（公告）日：2022-06-09

  Described herein are methods and systems for identifying subpopulations of inflammatory bowel disease (IBD) patients utilizing genetic markers that are associated with severe Crohn's disease. Further provided are therapies useful for treating these subpopulations of IBD patients based, at least in part, on the genetic markers provided herein.