ethyl 5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate | 896634-19-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻喃类
• 英文名称: ethyl 5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate
• CAS: 896634-19-8
• 化学式: C₁₄H₁₂O₄S₂
• 分子量: 308.379
• InChiKey: XPFQAZZDKLUMRV-UHFFFAOYSA-N

物化性质

• 沸点：
  568.2±50.0 °C(Predicted)
• 密度：
  1.424±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  97.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  ethyl 5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate 在 水 、 lithium hydroxide 作用下， 以 甲醇 为溶剂， 反应 3.0h， 以86%的产率得到4H-thieno[3,2-c]thiochromene-2-carboxylic acid 5,5-dioxide
  参考文献：
  名称：

  [EN] SUBSTITUTED SULFONE-CONTAINING TRICYCLIC COMPOUNDS AND USES THEREOF
  [FR] COMPOSÉS TRICYCLIQUES CONTENANT DES SULFONES SUBSTITUÉS ET LEURS UTILISATIONS

  摘要：

  本发明涉及替代磺酮含有三环化合物及其类似物，这些化合物抑制了Bak介导的细胞凋亡。该发明还涉及包括本发明化合物的药物组合物，以及抑制细胞中Bak介导的凋亡通路和Bak介导的凋亡的方法。

  公开号：

  WO2014063193A1
• 作为产物：
  描述：

  1,1-二氧代-1lambda*6*-硫代色满-4-酮 在 sodium ethanolate 、 三氯氧磷 作用下， 生成 ethyl 5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate
  参考文献：
  名称：

  4H-Thieno[3,2-c]chromene based inhibitors of Notum Pectinacetylesterase

  摘要：

  A group of small molecule thienochromenes inhibitors of Notum Pectinacetylesterase are described. We developed SAR on three series based on carbon, oxygen and sulfur replacement of the 5-position. In each series, highly potent Notum Pectinacetylesterase inhibitors were identified. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2016.01.038

文献信息

• [EN] SUBSTITUTED SULFONE-CONTAINING TRICYCLIC COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS TRICYCLIQUES CONTENANT DES SULFONES SUBSTITUÉS ET LEURS UTILISATIONS
  申请人：INST MEDICAL W & E HALL

  公开号：WO2014063193A1

  公开（公告）日：2014-05-01

  The present invention relates to substituted sulfone-containing tricyclic compounds and analogues thereof which inhibit Bak-mediated apoptosis. The invention further relates to pharmaceutical compositions comprising a compound of the present invention and to methods of inhibiting a Bak-mediated apoptotic pathway and Bak-mediated apoptosis in a cell.

  本发明涉及替代磺酮含有三环化合物及其类似物，这些化合物抑制了Bak介导的细胞凋亡。该发明还涉及包括本发明化合物的药物组合物，以及抑制细胞中Bak介导的凋亡通路和Bak介导的凋亡的方法。
• [EN] APT1 AND APT2 INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS D'APT1 ET D'APT2 ET LEURS UTILISATIONS
  申请人：[en]CORNELL UNIVERSITY

  公开号：WO2022246115A1

  公开（公告）日：2022-11-24

  Compounds, compositions including one or more of the compound(s), and methods of using the compounds and the compositions. The compounds comprise an (I) group. In various examples, a compound is an Acyl Protein Thioesterase 1 inhibitor (APT1 inhibitor) and/or an Acyl Protein Thioesterase 2 inhibitor (APT2 inhibitor). Compound(s) or composition(s), which may be pharmaceutical composition(s), can be used in methods of treating diseases or disorders, such as, for example, autoimmune disorders, neurodegenerative disorders, inflammatory disorders, and immune-mediated cancer diseases.
• 4H-Thieno[3,2-c]chromene based inhibitors of Notum Pectinacetylesterase
  作者：Qiang Han、Praveen K. Pabba、Joseph Barbosa、Ross Mabon、Jason P. Healy、Michael W. Gardyan、Kristen M. Terranova、Robert Brommage、Andrea Y. Thompson、James M. Schmidt、Alan G.E. Wilson、Xiaolian Xu、James E. Tarver、Kenneth G. Carson

  DOI：10.1016/j.bmcl.2016.01.038

  日期：2016.2

  A group of small molecule thienochromenes inhibitors of Notum Pectinacetylesterase are described. We developed SAR on three series based on carbon, oxygen and sulfur replacement of the 5-position. In each series, highly potent Notum Pectinacetylesterase inhibitors were identified. (C) 2016 Elsevier Ltd. All rights reserved.