2-[[5-[(2-Methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]isoindole-1,3-dione | 871715-26-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: 2-[[5-[(2-Methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]isoindole-1,3-dione
• CAS: 871715-26-3
• 化学式: C₂₂H₁₇N₃O₂S
• 分子量: 387.462
• InChiKey: DQEZEXSPYNEGKJ-UHFFFAOYSA-N

物化性质

• 沸点：
  619.4±55.0 °C(Predicted)
• 密度：
  1.39±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  83.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-[[5-[(2-Methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]isoindole-1,3-dione 在 一水合肼 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 以78%的产率得到[5-[(2-Methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methanamine
  参考文献：
  名称：

  Structure and activity relationships of tartrate-based TACE inhibitors

  摘要：

  The syntheses and structure-activity relationships of the tartrate-based TACE inhibitors are discussed. The optimization of both the prime and non-prime sites led to compounds with picomolar activity. Several analogs demonstrated good rat pharmacokinetics. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.104
• 作为产物：
  描述：

  2-甲基苯并咪唑 、 2-(chloromethyl)-S-(phthalimidomethyl)thiophene 在 caesium carbonate 、 sodium iodide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以47%的产率得到2-[[5-[(2-Methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]isoindole-1,3-dione
  参考文献：
  名称：

  Structure and activity relationships of tartrate-based TACE inhibitors

  摘要：

  The syntheses and structure-activity relationships of the tartrate-based TACE inhibitors are discussed. The optimization of both the prime and non-prime sites led to compounds with picomolar activity. Several analogs demonstrated good rat pharmacokinetics. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.104

文献信息

• Compounds for the treatment of inflammatory disorders
  申请人：Siddiqui Arshad M.

  公开号：US20060178366A1

  公开（公告）日：2006-08-10

  This invention relates to compounds of the Formula (I): or a pharmaceutically acceptable salt, solvate or isomer thereof, which can be useful for the treatment of diseases or conditions mediated by MMPs, aggrecanase, ADMP, LpxC, ADAMs, TACE, TNF-α or combinations thereof.

  本发明涉及式（I）的化合物：或其药学上可接受的盐、溶剂或异构体，可用于治疗由MMPs、aggrecanase、ADMP、LpxC、ADAMs、TACE、TNF-α或其组合介导的疾病或病况。
• Compounds for the treatment of inflammatory disorders and microbial diseases
  申请人：Siddiqui Arshad M.

  公开号：US20070167426A1

  公开（公告）日：2007-07-19

  This invention relates to compounds of the Formula (I): or a pharmaceutically acceptable salt, solvate or isomer thereof, which can be useful for the treatment of diseases or conditions mediated by MMPs, aggrecanase, ADMP, LpxC, ADAMs, TACE, TNF-α or combinations thereof.

  本发明涉及式(I)的化合物：或其药学上可接受的盐、溶剂或异构体，可用于治疗由MMPs、aggrecanase、ADMP、LpxC、ADAMs、TACE、TNF-α或其组合介导的疾病或病况。
• COMPOUNDS FOR THE TREATMENT OF INFLAMMATORY DISORDERS
  申请人：Guo Zhuyan

  公开号：US20100145048A1

  公开（公告）日：2010-06-10

  This invention relates to compounds of the Formula (I): or a pharmaceutically acceptable salt, solvate or isomer thereof, which can be useful for the treatment of diseases or conditions mediated by MMPs, ADAMs, TACE, TNF-α or combinations thereof.

  本发明涉及公式(I)的化合物：或其药学上可接受的盐、溶剂化合物或异构体，可用于治疗由MMPs、ADAMs、TACE、TNF-α或其组合介导的疾病或病症。
• US7638513B2
  申请人：——

  公开号：US7638513B2

  公开（公告）日：2009-12-29
• US7652020B2
  申请人：——

  公开号：US7652020B2

  公开（公告）日：2010-01-26