methyl 3-cyclohexyl-2-[2-(hydroxymethyl)-4-methoxyphenyl]-1-prop-2-yn-1-yl-1H-indole-6-carboxylate | 956580-60-2

• 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: methyl 3-cyclohexyl-2-[2-(hydroxymethyl)-4-methoxyphenyl]-1-prop-2-yn-1-yl-1H-indole-6-carboxylate
• 英文别名: Methyl 3-cyclohexyl-2-[2-(hydroxymethyl)-4-methoxyphenyl]-1-prop-2-yn-1-yl-1H-indole-6-carboxylate；methyl 3-cyclohexyl-2-[2-(hydroxymethyl)-4-methoxyphenyl]-1-prop-2-ynylindole-6-carboxylate
• CAS: 956580-60-2
• 化学式: C₂₇H₂₉NO₄
• 分子量: 431.532
• InChiKey: JUDBYLLENAPIHP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  32
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  60.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  methyl 3-cyclohexyl-2-[2-(hydroxymethyl)-4-methoxyphenyl]-1-prop-2-yn-1-yl-1H-indole-6-carboxylate 在 草酰氯 、 二甲基亚砜 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 methyl 3-cyclohexyl-2-(2-formyl-4-methoxyphenyl)-1-prop-2-yn-1-yl-1H-indole-6-carboxylate
  参考文献：
  名称：

  Discovery of pentacyclic compounds as potent inhibitors of hepatitis C virus NS5B RNA polymerase

  摘要：

  We report a new series of inhibitors for hepatitis C virus NS5B RNA polymerase containing a constrained pentacyclic scaffold. Our SAR studies led to the identification of hexahydroindolo[2,1-a] pyrrolo[3,2-d][2] benzazepines exposing basic groups. The compounds displayed a high activity in the enzyme assay and displayed good activity in the cell-based (replicon) assay in the presence of serum proteins. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.039
• 作为产物：
  描述：

  methyl-3-cyclohexyl-2-(4-methoxy-2-{[(triisopropylsilyl)oxy]methyl}phenyl)-1-prop-2-yn-1-yl-1H-indole-6-carboxylate 在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 以64%的产率得到methyl 3-cyclohexyl-2-[2-(hydroxymethyl)-4-methoxyphenyl]-1-prop-2-yn-1-yl-1H-indole-6-carboxylate
  参考文献：
  名称：

  Discovery of pentacyclic compounds as potent inhibitors of hepatitis C virus NS5B RNA polymerase

  摘要：

  We report a new series of inhibitors for hepatitis C virus NS5B RNA polymerase containing a constrained pentacyclic scaffold. Our SAR studies led to the identification of hexahydroindolo[2,1-a] pyrrolo[3,2-d][2] benzazepines exposing basic groups. The compounds displayed a high activity in the enzyme assay and displayed good activity in the cell-based (replicon) assay in the presence of serum proteins. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.039

文献信息

• Pentacyclic Indole Derivatives as Antiviral Agents
  申请人：Capito Elena

  公开号：US20100009959A1

  公开（公告）日：2010-01-14

  The present invention relates to pentacyclic indole derivatives of formula (I): wherein A, Ar, R 1 , R 2 , W, X, Y and Z are defined herein, and pharmaceutically acceptable salts thereof, pharmaceutical compositions comprising them, and their use for the treatment or prevention of infection by hepatitis C virus.

  本发明涉及公式（I）的五环吲哚衍生物：其中A，Ar，R1，R2，W，X，Y和Z在此定义，并且其药学上可接受的盐，包括它们的制药组合物，以及它们用于治疗或预防丙型肝炎病毒感染的用途。
• Pentacyclic indole derivatives as antiviral agents
  申请人：Istituto di Richerche di Biologia Molecolare P. Angeletti SpA

  公开号：US08232390B2

  公开（公告）日：2012-07-31

  The present invention relates to pentacyclic indole derivatives of formula (I): wherein A, Ar, R1, R2, W, X, Y and Z are defined herein, and pharmaceutically acceptable salts thereof, pharmaceutical compositions comprising them, and their use for the treatment or prevention of infection by hepatitis C virus.

  本发明涉及公式（I）的五环吲哚衍生物，其中A，Ar，R1，R2，W，X，Y和Z在此定义，并且其药学上可接受的盐，包括它们的制药组合物，以及它们用于治疗或预防乙型肝炎病毒感染的用途。
• WO2007/129119
  申请人：——

  公开号：——

  公开（公告）日：——
• PENTACYCLIC INDOLE DERIVATIVES AS ANTIVIRAL AGENTS
  申请人：ISTITUTO DI RICERCHE DI BIOLOGIA MOLECOLARE P. ANGELETTI S.P.A.

  公开号：EP2027125A1

  公开（公告）日：2009-02-25
• US8232390B2
  申请人：——

  公开号：US8232390B2

  公开（公告）日：2012-07-31