2-((4-Fluoro-2-methylphenylamino)methyl)-6-((2-hydroxyethyl)(methyl)amino)isonicotinic acid | 1150641-93-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2-((4-Fluoro-2-methylphenylamino)methyl)-6-((2-hydroxyethyl)(methyl)amino)isonicotinic acid
• 英文别名: 2-[(4-fluoro-2-methylanilino)methyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-4-carboxylic acid
• CAS: 1150641-93-2
• 化学式: C₁₇H₂₀FN₃O₃
• 分子量: 333.363
• InChiKey: DLOBDQAAPJQVRD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  24
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  85.7
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  N-甲基-2-羟基乙胺 、 ethyl 2-chloro-6-(((4-fluoro-2-methylphenyl)amino)methyl)isonicotinate 在 氢氧化钾 、 水 作用下， 以 乙醇 为溶剂， 以35%的产率得到2-((4-Fluoro-2-methylphenylamino)methyl)-6-((2-hydroxyethyl)(methyl)amino)isonicotinic acid
  参考文献：
  名称：

  Exploring the PI3Kα and γ binding sites with 2,6-disubstituted isonicotinic derivatives

  摘要：

  A homology model of the p110 alpha catalytic subunit of PI3K alpha was generated from the p110 gamma crystal structure. Using this model, an isonicotinic scaffold was designed for chemically exploring the PI3K alpha and gamma binding sites. A focused library of derivatives was synthesized and tested. The morpholine acids 5a and 5b proved to be the most potent analogs. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.115

文献信息

• Exploring the PI3Kα and γ binding sites with 2,6-disubstituted isonicotinic derivatives
  作者：Philip T. Cherian、Leonid N. Koikov、Matthew D. Wortman、James J. Knittel

  DOI：10.1016/j.bmcl.2009.02.115

  日期：2009.4

  A homology model of the p110 alpha catalytic subunit of PI3K alpha was generated from the p110 gamma crystal structure. Using this model, an isonicotinic scaffold was designed for chemically exploring the PI3K alpha and gamma binding sites. A focused library of derivatives was synthesized and tested. The morpholine acids 5a and 5b proved to be the most potent analogs. (c) 2009 Elsevier Ltd. All rights reserved.