N-[4-isopropyl-2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]phenyl]-2-methyl-pyridine-3-carboxamide | 1244761-53-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-[4-isopropyl-2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]phenyl]-2-methyl-pyridine-3-carboxamide
• 英文别名: 2-methyl-N-[2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]-4-propan-2-ylphenyl]pyridine-3-carboxamide
• CAS: 1244761-53-2
• 化学式: C₂₆H₃₂N₆OS
• 分子量: 476.646
• InChiKey: CNHRPYIXLRHQSM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  34
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  99.6
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-methyl-N-(2-piperazin-1-yl-4-propan-2-ylphenyl)pyridine-3-carboxamide 、 alkaline earth salt of/the/ methylsulfuric acid 在 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.33h， 生成 N-[4-isopropyl-2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]phenyl]-2-methyl-pyridine-3-carboxamide
  参考文献：
  名称：

  Pyridine Carboxamides: Potent Palm Site Inhibitors of HCV NS5B Polymerase

  摘要：

  Pyridine carboxamide-based inhibitors of the hepatitis C virus (HCV) NS5B polymerase were diversified and optimized to a variety of topologically related scaffolds. In particular, the 2-methyl nicotinic acid scaffold was developed into inhibitors with improved biochemical (IC50-GT1b = 0.014 mu M) and cell-based HCV replicon potency (EC50-GT1b = 0.7 mu M). Biophysical and biochemical characterization identified this novel series of compounds as palm site binders to HCV polymerase.

  DOI：

  10.1021/ml100128h

文献信息

• 1,4-SUBSTITUTED PIPERAZINE DERIVATIVES AND METHODS OF USE THEREOF
  申请人：Cheng Cliff C.

  公开号：US20130164259A1

  公开（公告）日：2013-06-27

  The present invention relates to 1,4-Substituted Piperazine Derivatives, compositions comprising one or more 1,4-Substituted Piperazine Derivatives, and methods of using the 1,4-Substituted Piperazine Derivatives for treating or preventing a viral infection or a virus-related disorder in a patient.
• [EN] 1,4-SUBSTITUTED PIPERAZINE DERIVATIVES AND METHODS OF USE THEREOF<br/>[FR] DÉRIVÉS DE PIPÉRAZINE 1,4-SUBSTITUÉS ET PROCÉDÉS D'UTILISATION DE CEUX-CI
  申请人：SCHERING CORP

  公开号：WO2011087738A2

  公开（公告）日：2011-07-21

  The present invention relates to 1,4-Substituted Piperazine Derivatives, compositions comprising one or more 1,4-Substituted Piperazine Derivatives, and methods of using the 1,4-Substituted Piperazine Derivatives for treating or preventing a viral infection or a virus-related disorder in a patient.
• Pyridine Carboxamides: Potent Palm Site Inhibitors of HCV NS5B Polymerase
  作者：Cliff C. Cheng、Xiaohua Huang、Gerald W. Shipps、Yu-Sen Wang、Daniel F. Wyss、Kyle A. Soucy、Chuan-kui Jiang、Sony Agrawal、Eric Ferrari、Zhiqing He、H.-C. Huang

  DOI：10.1021/ml100128h

  日期：2010.12.9

  Pyridine carboxamide-based inhibitors of the hepatitis C virus (HCV) NS5B polymerase were diversified and optimized to a variety of topologically related scaffolds. In particular, the 2-methyl nicotinic acid scaffold was developed into inhibitors with improved biochemical (IC50-GT1b = 0.014 mu M) and cell-based HCV replicon potency (EC50-GT1b = 0.7 mu M). Biophysical and biochemical characterization identified this novel series of compounds as palm site binders to HCV polymerase.