2-氨基-3-氰基-4-苯基-6-氯喹啉 | 31407-27-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 中文名称: 2-氨基-3-氰基-4-苯基-6-氯喹啉
• 英文名称: 2-Amino-3-cyan-4-phenyl-6-chlor-chinolin
• 英文别名: 2-Amino-6-chloro-4-phenylquinoline-3-carbonitrile
• CAS: 31407-27-9
• 化学式: C₁₆H₁₀ClN₃
• 分子量: 279.728
• InChiKey: UBEKCEMXDFJEDN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  62.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-氨基-3-氰基-4-苯基-6-氯喹啉 在 硫酸 作用下， 反应 168.0h， 以94%的产率得到2-Amino-2-carboxamido-4-phenyl-6-chlor-chinolin
  参考文献：
  名称：

  Evolution of the Thienopyridine Class of Inhibitors of IκB Kinase-β:  Part I:  Hit-to-Lead Strategies

  摘要：

  High-throughput screening is routinely employed as a method for the identification of novel hit structures. Large numbers of active compounds are typically procured in this way and must undergo a rigorous validation process. This process is described in detail for a collection of screening hits identified as inhibitors of I kappa B kinase-beta (IKK beta), a key regulatory enzyme in the nuclear factor-kappa B (NF-kappa B) pathway. From these studies, a promising hit series was selected. Subsequent lead generation activities included the development of a pharmacophore hypothesis and structure-activity relationship (SAR) for the hit series. This led to the exploration of related scaffolds offering additional opportunities, and the various structural classes were comparatively evaluated for enzyme inhibition, selectivity, and drug-like properties. A novel lead series of thienopyridines was thereby established, and this series advanced into lead optimization for further development.

  DOI：

  10.1021/jm0510979
• 作为产物：
  描述：

  2-氨基-5-氯二苯甲酮 、 丙二腈 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 48.0h， 以87%的产率得到2-氨基-3-氰基-4-苯基-6-氯喹啉
  参考文献：
  名称：

  SUBSTITUTED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS

  摘要：

  本发明涉及具有以下结构的钠通道抑制剂（I）：其中R1、R2、R3、R4、R5、X、Y和Z如本文所定义，并且其在治疗各种疾病状态中的使用，包括心血管疾病和糖尿病。该发明还涉及制备这些化合物的方法，以及含有这些化合物的药物组合物。

  公开号：

  US20100125091A1

文献信息

• Pyridine and quinoline derivatives
  申请人：——

  公开号：US20030195188A1

  公开（公告）日：2003-10-16

  The present invention provides compounds of formula (I) 1 wherein R 1 , R 2 , R 3 and R 4 are as defined in the specification, and pharmaceutically acceptable salts thereof. The compounds are useful for the treatment and/or prophylaxis of diseases which are associated with DPP IV, such as diabetes, particularly non-insulin dependent diabetes mellitus, and impaired glucose tolerance.

  本发明提供了公式（I）1的化合物，其中R1，R2，R3和R4如规范中所定义，并且其药学上可接受的盐。这些化合物对于治疗和/或预防与DPP IV相关的疾病非常有用，例如糖尿病，特别是非胰岛素依赖性糖尿病和糖耐量受损。
• Substituted heterocyclic compounds as ion channel modulators
  申请人：Gilead Sciences, Inc.

  公开号：US08664399B2

  公开（公告）日：2014-03-04

  The present invention relates to sodium channel inhibitors of Formula (I): in which R1, R2, R3, R4, R5, X, Y, and Z are as defined herein, and to their use in the treatment of various disease states, including cardiovascular diseases and diabetes. The invention also relates to methods for the preparation of the compounds, and to pharmaceutical compositions containing such compounds.

  本发明涉及式(I)的钠通道抑制剂：其中R1，R2，R3，R4，R5，X，Y和Z如本文所定义，并且其在治疗各种疾病状态中的使用，包括心血管疾病和糖尿病。该发明还涉及制备这些化合物的方法，以及含有这些化合物的制药组合物。
• NOVEL PYRIDINE- AND QUINOLINE-DERIVATIVES
  申请人：F. Hoffmann-La Roche AG

  公开号：EP1476429A1

  公开（公告）日：2004-11-17
• US6800650B2
  申请人：——

  公开号：US6800650B2

  公开（公告）日：2004-10-05
• US8664399B2
  申请人：——

  公开号：US8664399B2

  公开（公告）日：2014-03-04