methyl 9-(2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate | 1181975-51-8

• 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: methyl 9-(2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate
• 英文别名: methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
• CAS: 1181975-51-8
• 化学式: C₂₅H₂₇N₃O₂
• 分子量: 401.508
• InChiKey: UNEVSGYRSLGITK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  59.9
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  methyl 2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate 在 盐酸 、 四丁基碘化铵 、 溶剂黄146 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 27.0h， 生成 methyl 9-(2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate
  参考文献：
  名称：

  Discovery of highly potent small molecule Hepatitis C Virus entry inhibitors

  摘要：

  Novel, highly potent small molecule HCV entry inhibitors are reported. The SAR exploration of a hit molecule identified from screening of a compound library led to the identification of highly potent compounds with IC50 values of <5 nM in the tissue culture HCV infectious assay. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.09.019

文献信息

• [EN] DERIVATIVES OF SUBSTITUTED FUSED RING CYCLOINDOLES AND METHODS OF THEIR USE<br/>[FR] DÉRIVÉS DE CYCLOINDOLES À CYCLE CONDENSÉ SUBSTITUÉ ET LEURS PROCÉDÉS D'UTILISATION
  申请人：ITHERX PHARMACEUTICALS INC

  公开号：WO2009103022A1

  公开（公告）日：2009-08-20

  Disclosed herein are derivatives of substituted fused ring cycloindole useful, inter alia, in combating Hepatitis C infection and entry into cells.

  本文披露了替代融合环环己吲哚衍生物，可用于抑制丙型肝炎感染并阻止进入细胞。
• Discovery of highly potent small molecule Hepatitis C Virus entry inhibitors
  作者：Gopi Kumar Mittapalli、Andrew Jackson、Fang Zhao、Haekyung Lee、Stephine Chow、Jeffrey McKelvy、Flossie Wong-Staal、James E. Macdonald

  DOI：10.1016/j.bmcl.2011.09.019

  日期：2011.11

  Novel, highly potent small molecule HCV entry inhibitors are reported. The SAR exploration of a hit molecule identified from screening of a compound library led to the identification of highly potent compounds with IC50 values of <5 nM in the tissue culture HCV infectious assay. (C) 2011 Elsevier Ltd. All rights reserved.