methyl 3-cyclohexyl-1-(2,2-dimethoxyethyl)-2-[2-({[2-(dimethylamino)ethyl]amino}methyl)phenyl]-1H-indole-6-carboxylate | 886041-97-0

• 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-1-(2,2-dimethoxyethyl)-2-[2-({[2-(dimethylamino)ethyl]amino}methyl)phenyl]-1H-indole-6-carboxylate
• 英文别名: methyl 3-cyclohexyl-1-(2,2-dimethoxyethyl)-2-[2-[[2-(dimethylamino)ethylamino]methyl]phenyl]indole-6-carboxylate
• CAS: 886041-97-0
• 化学式: C₃₁H₄₃N₃O₄
• 分子量: 521.7
• InChiKey: MCFFXIHKXWTSLY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  38
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  65
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  methyl 3-cyclohexyl-1-(2,2-dimethoxyethyl)-2-[2-({[2-(dimethylamino)ethyl]amino}methyl)phenyl]-1H-indole-6-carboxylate 在 盐酸 、 水 作用下， 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Tetracyclic indole inhibitors of hepatitis C virus NS5B-polymerase

  摘要：

  We report the evolutionary path from an open-chain series to conformationally constrained tetracyclic indole inhibitors of HCV NS5B-polymerase, where the C2 aromatic is tethered to the indole nitrogen. SAR studies led to the discovery of zwitterionic compounds endowed with good intrinsic enzyme affinity and cell-based potency, as well as superior DMPK profiles to their acyclic counterparts, and ultimately to the identification of a pre-clinical candidate with an excellent predicted human pharmacokinetic profile. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.068
• 作为产物：
  描述：

  C₃₁H₄₁N₃O₄ 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 生成 methyl 3-cyclohexyl-1-(2,2-dimethoxyethyl)-2-[2-({[2-(dimethylamino)ethyl]amino}methyl)phenyl]-1H-indole-6-carboxylate
  参考文献：
  名称：

  Tetracyclic indole inhibitors of hepatitis C virus NS5B-polymerase

  摘要：

  We report the evolutionary path from an open-chain series to conformationally constrained tetracyclic indole inhibitors of HCV NS5B-polymerase, where the C2 aromatic is tethered to the indole nitrogen. SAR studies led to the discovery of zwitterionic compounds endowed with good intrinsic enzyme affinity and cell-based potency, as well as superior DMPK profiles to their acyclic counterparts, and ultimately to the identification of a pre-clinical candidate with an excellent predicted human pharmacokinetic profile. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.068

文献信息

• Tetracyclic indole derivatives as antiviral agents
  申请人：Conte Immacolata

  公开号：US20060100262A1

  公开（公告）日：2006-05-11

  The present invention relates to tetracyclic indole compounds of formula (I): wherein R 1 , R 2 , A, Ar, 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）的四环吲哚化合物，其中R1、R2、A、Ar、W、X、Y和Z的定义如下，以及其药学上可接受的盐，包括它们的药物组成物，并用于治疗或预防丙型肝炎病毒感染的用途。
• Tetracyclic Indole Derivatives as Antiviral Agents
  申请人：Narjes Frank

  公开号：US20090149526A1

  公开（公告）日：2009-06-11

  The present invention relates to tetracyclic indole derivatives of formula (I): wherein Ar, A, R 1 , R 2 , L, 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)的四环吲哚衍生物，其中Ar，A，R1，R2，L，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。
• WO2006/46030
  申请人：——

  公开号：——

  公开（公告）日：——
• WO2007/29029
  申请人：——

  公开号：——

  公开（公告）日：——
• TETRACYCLIC INDOLE DERIVATIVES AS ANTIVIRAL AGENTS
  申请人：Istituto di Ricerche di Biologia Molecolare P. Angeletti

  公开号：EP1926733A2

  公开（公告）日：2008-06-04