7-chloroisoquinoline-1-carbonitrile | 1368066-86-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 7-chloroisoquinoline-1-carbonitrile
• 英文别名: 7-Chloroisoquinoline-1-carbonitrile
• CAS: 1368066-86-7
• 化学式: C₁₀H₅ClN₂
• 分子量: 188.616
• InChiKey: PKCVPDKXXMXUCN-UHFFFAOYSA-N

物化性质

• 沸点：
  382.5±22.0 °C(Predicted)
• 密度：
  1.36±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  36.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  7-chloroisoquinoline-1-carbonitrile 在 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 、 sodium hydroxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 (2S,2'S)-N,N'-(4,4'-((E)-ethene-1,2-diyl)bis(4,1-phenylene))bis(1-(7-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carboxamide)
  参考文献：
  名称：

  HCV NS5A Replication Complex Inhibitors. Part 4.1 Optimization for Genotype 1a Replicon Inhibitory Activity

  摘要：

  A series of symmetrical E-stilbene prolinamides that originated from the library-synthesized lead 3 was studied with respect to HCV genotype 1a (G-1a) and genotype 1b (G-1b) replicon inhibition and selectivity against BVDV and cytotoxicity. SAR emerging from an examination of the prolinamide cap region revealed 11 to be a selective HCV NS5A inhibitor exhibiting submicromolar potency against both G-1a and G-1b replicons. Additional structural refinements resulted in the identification of 30 as a potent, dual G-1a/1b HCV NS5A inhibitor.

  DOI：

  10.1021/jm301796k
• 作为产物：
  描述：

  7-氯异喹啉 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 间氯过氧苯甲酸 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 22.0h， 生成 7-chloroisoquinoline-1-carbonitrile
  参考文献：
  名称：

  PLASMA KALLIKREIN INHIBITORS AND USES THEREOF

  摘要：

  本发明提供了作为血浆激肽酶抑制剂并具有相同理想特性的化合物及其组合物。

  公开号：

  US20210078999A1

文献信息

• [EN] PLASMA KALLIKREIN INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE LA KALLICRÉINE PLASMATIQUE ET LEURS UTILISATIONS
  申请人：SHIRE HUMAN GENETIC THERAPIES

  公开号：WO2021055621A1

  公开（公告）日：2021-03-25

  The present invention provides compounds and compositions thereof which are useful as inhibitors of plasma kallikrein and which exhibit desirable characteristics for the same.
• HCV NS5A Replication Complex Inhibitors. Part 4.1 Optimization for Genotype 1a Replicon Inhibitory Activity
  作者：Denis R. St. Laurent、Michael H. Serrano-Wu、Makonen Belema、Min Ding、Hua Fang、Min Gao、Jason T. Goodrich、Rudolph G. Krause、Julie A. Lemm、Mengping Liu、Omar D. Lopez、Van N. Nguyen、Peter T. Nower、Donald R. O’Boyle、Bradley C. Pearce、Jeffrey L. Romine、Lourdes Valera、Jin-Hua Sun、Ying-Kai Wang、Fukang Yang、Xuejie Yang、Nicholas A. Meanwell、Lawrence B. Snyder

  DOI：10.1021/jm301796k

  日期：2014.3.13

  A series of symmetrical E-stilbene prolinamides that originated from the library-synthesized lead 3 was studied with respect to HCV genotype 1a (G-1a) and genotype 1b (G-1b) replicon inhibition and selectivity against BVDV and cytotoxicity. SAR emerging from an examination of the prolinamide cap region revealed 11 to be a selective HCV NS5A inhibitor exhibiting submicromolar potency against both G-1a and G-1b replicons. Additional structural refinements resulted in the identification of 30 as a potent, dual G-1a/1b HCV NS5A inhibitor.
• PLASMA KALLIKREIN INHIBITORS AND USES THEREOF
  申请人：Shire Human Genetic Therapies, Inc.

  公开号：US20210078999A1

  公开（公告）日：2021-03-18

  The present invention provides compounds and compositions thereof which are useful as inhibitors of plasma kallikrein and which exhibit desirable characteristics for the same.

  本发明提供了作为血浆激肽酶抑制剂并具有相同理想特性的化合物及其组合物。