isoxazolo[5,4-b]pyridine-3,4,6-triamine | 253170-23-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异恶唑并吡啶类
• 英文名称: isoxazolo[5,4-b]pyridine-3,4,6-triamine
• 英文别名: [1,2]Oxazolo[5,4-b]pyridine-3,4,6-triamine
• CAS: 253170-23-9
• 化学式: C₆H₇N₅O
• 分子量: 165.154
• InChiKey: JPJPVCOBHFKWTE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  12
• 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：
  117
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  isoxazolo[5,4-b]pyridine-3,4,6-triamine 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 反应 24.0h， 以93%的产率得到4,6-diamino-2-pyridone-3-carboxamidine
  参考文献：
  名称：

  The G−C DNA Base Hybrid:  Synthesis, Self-Organization and Structural Analysis

  摘要：

  The guanine-cytosine base hybrid 1 is synthesized in five steps from the malononitrile dimer. One face of the molecule possesses the cytosine AAD hydrogen bonding code and the other the guanine DDA code. The expression of this information leads to the self-organization of six molecules of 1 into a hexagonal supermacrocycle in the solid state through the formation of 18 strong hydrogen bonds. This is the first structurally characterized example of a synthetic hexagonal assembly where the molecular program is unambiguous and all of the information required for exclusive rosette formation is contained within hydrogen bonding codes. 1 crystallizes in the very rare, high-symmetry cubic space group , with 96 molecules in the unit cell. The crystal is highly solvated and only ca. 35% occupied by molecules of 1, with a criss-crossed network of channel voids generated by the overlapping of 1(6) hexamers.

  DOI：

  10.1021/jo990719t
• 作为产物：
  描述：

  4,6-二氨基-2-溴烟腈 在 sodium hydroxide 、 potassium tert-butylate 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 50.0h， 生成 isoxazolo[5,4-b]pyridine-3,4,6-triamine
  参考文献：
  名称：

  The G−C DNA Base Hybrid:  Synthesis, Self-Organization and Structural Analysis

  摘要：

  The guanine-cytosine base hybrid 1 is synthesized in five steps from the malononitrile dimer. One face of the molecule possesses the cytosine AAD hydrogen bonding code and the other the guanine DDA code. The expression of this information leads to the self-organization of six molecules of 1 into a hexagonal supermacrocycle in the solid state through the formation of 18 strong hydrogen bonds. This is the first structurally characterized example of a synthetic hexagonal assembly where the molecular program is unambiguous and all of the information required for exclusive rosette formation is contained within hydrogen bonding codes. 1 crystallizes in the very rare, high-symmetry cubic space group , with 96 molecules in the unit cell. The crystal is highly solvated and only ca. 35% occupied by molecules of 1, with a criss-crossed network of channel voids generated by the overlapping of 1(6) hexamers.

  DOI：

  10.1021/jo990719t

文献信息

• HETEROCYCLIC COMPOUNDS THAT INHIBIT THE KINASE ACTIVITY OF MNK USEFUL FOR TREATING VARIOUS CANCERS
  申请人：eFFECTOR Therapeutics, Inc.

  公开号：US20170145009A1

  公开（公告）日：2017-05-25

  The present invention provides synthesis, pharmaceutically acceptable formulations and uses of compounds in accordance with Formula IA or Formula IB, as well as stereoisomers, tautomers or pharmaceutically acceptable salts thereof. For Formula IA and Formula IB compounds A 1 , A 2 , A 3 , A 4 , W 1 , W 2 , Y, X, R 1 , R 2 , R 3 , R 4a , R 4b , R 5a , R 5b , R 6 , R 7 , R 8 , R 9 , R 9a , R 9b , R 10 and subscript n are as defined in the specification. The inventive Formula IA and Formula IB compounds are inhibitors of Mnk and find utility in any number of therapeutic applications, including but not limited to treatment of inflammation and various cancers.