ethyl 8-iodo-6H-pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate | 1037763-36-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: ethyl 8-iodo-6H-pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate
• CAS: 1037763-36-2
• 化学式: C₁₂H₉IN₂O₂S
• 分子量: 372.186
• InChiKey: OLBYZCSMCQOCNF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  83.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ethyl 8-iodo-6H-pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium carbonate 、 caesium carbonate 、 lithium hydroxide 作用下， 以 四氢呋喃 、 乙二醇二甲醚 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 13.0h， 生成
  参考文献：
  名称：

  Discovery of novel tricyclic indole derived inhibitors of HCV NS5B RNA dependent RNA polymerase

  摘要：

  The characterization of HCV genome has identified various vital functional proteins involved in the life cycle of hepatitis C virus. This has resulted in many novel enzymatic targets that are potential for development of therapeutic agents. The HCV RNA dependent RNA polymerase (HCV NS5B) is one such essential enzyme for HCV replication that has been well characterized and studied by various groups to develop novel therapies for hepatitis C. In this paper, we describe our efforts towards the identification and structure-activity relationship (SAR) of novel tricyclic indole derivatives that bind close to the palm site of the NS5B polymerase. X-ray crystal structure of an inhibitor bound to the polymerase is also described. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.01.024
• 作为产物：
  描述：

  ethyl (2Z)-2-(1,3-benzothiazol-5-ylhydrazinylidene)propanoate 在 N-碘代丁二酰亚胺 、 PPA 、 Polyphosphoric acid (PPA) 作用下， 以 丙酮 为溶剂， 反应 19.5h， 生成 ethyl 8-iodo-6H-pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate
  参考文献：
  名称：

  WO2008/82484

  摘要：

  公开号：

文献信息

• 4,5-RING ANNULATED INDOLE DERIVATIVES FOR TREATING OR PREVENTING OF HCV AND RELATED VIRAL INFECTIONS
  申请人：Chen Kevin X.

  公开号：US20100098661A1

  公开（公告）日：2010-04-22

  The present invention relates to 4,5-ring annulated indole derivatives, compositions comprising at least one 4,5-ring annulated indole derivatives, and methods of using the 4,5-ring annulated indole derivatives for treating or preventing a viral infection or a virus-related disorder in a patient. Wherein ring Z, of formula (I), is a cyclopentyl, cyclopentenyl, 5-membered heterocycloalkyl, 5-membered heterocycloalkenyl or 5-membered heteroaryl ring.
• US8557848B2
  申请人：——

  公开号：US8557848B2

  公开（公告）日：2013-10-15