(2S,2'S)-N,N'-((1-methyl-1H-pyrazole-3,5-diyl)di-4,1-phenylene)bis(1-(phenylacetyl)-2-pyrrolidinecarboxamide) | 1313745-55-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (2S,2'S)-N,N'-((1-methyl-1H-pyrazole-3,5-diyl)di-4,1-phenylene)bis(1-(phenylacetyl)-2-pyrrolidinecarboxamide)
• 英文别名: (2S)-N-[4-[1-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-3-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide；(2S)-N-[4-[2-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-3-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
• CAS: 1313745-55-9
• 化学式: C₄₂H₄₂N₆O₄
• 分子量: 694.833
• InChiKey: JKYZMRPDAOZGDB-BCRBLDSWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  52
• 可旋转键数：
  10
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  117
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3,5-二苯基吡唑 在 氢气 、 硝酸 、 palladium(II) hydroxide 、 sodium hydride 、 2-乙氧基-1-乙氧碳酰基-1,2-二氢喹啉 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 (2S,2'S)-N,N'-((1-methyl-1H-pyrazole-3,5-diyl)di-4,1-phenylene)bis(1-(phenylacetyl)-2-pyrrolidinecarboxamide)
  参考文献：
  名称：

  HCV NS5A replication complex inhibitors. Part 3: discovery of potent analogs with distinct core topologies

  摘要：

  In a recent disclosure,(1) we described the discovery of dimeric, prolinamide-based NS5A replication complex inhibitors exhibiting excellent potency towards an HCV genotype 1b replicon. That disclosure dealt with the SAR exploration of the peripheral region of our lead chemotype, and herein is described the SAR uncovered from a complementary effort that focused on the central core region. From this effort, the contribution of the core region to the overall topology of the pharmacophore, primarily vector orientation and planarity, was determined, with a set of analogs exhibiting < 10 nM EC50 in a genotype 1b replicon assay. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.11.086

文献信息

• [EN] HEPATITIS C VIRUS INHIBITORS<br/>[FR] INHIBITEURS DU VIRUS DE L'HÉPATITE C
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2011082077A1

  公开（公告）日：2011-07-07

  The present disclosure is generally directed to antiviral compounds, and more specifically directed to compounds which can inhibit the function of the NS5A protein encoded by Hepatitis C virus (HCV), compositions comprising such compounds, and methods for inhibiting the function of the NS5A protein.

  本公开涉及抗病毒化合物，更具体地涉及能够抑制由丙型肝炎病毒（HCV）编码的NS5A蛋白功能的化合物，包括这些化合物的组合物，以及抑制NS5A蛋白功能的方法。
• Hepatitis C Virus Inhibitors
  申请人：Lopez Omar D.

  公开号：US20110294819A1

  公开（公告）日：2011-12-01

  The present disclosure is generally directed to antiviral compounds, and more specifically directed to compounds which can inhibit the function of the NS5A protein encoded by Hepatitis C virus (HCV), compositions comprising such compounds, and methods for inhibiting the function of the NS5A protein.

  本公开涉及抗病毒化合物，更具体地涉及能够抑制丙型肝炎病毒（HCV）编码的NS5A蛋白功能的化合物，包括这些化合物的组合物以及抑制NS5A蛋白功能的方法。
• HEPATITIS C VIRUS INHIBITORS
  申请人：Bristol-Myers Squibb Company

  公开号：EP2519506A1

  公开（公告）日：2012-11-07
• US8362020B2
  申请人：——

  公开号：US8362020B2

  公开（公告）日：2013-01-29
• US8735398B2
  申请人：——

  公开号：US8735398B2

  公开（公告）日：2014-05-27