2-(6-hydroxy-6-methylheptylthio)-4-methyl-6-(5-methyl-1H-pyrazol-3-ylamino)nicotinonitrile | 1024869-24-6

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2-(6-hydroxy-6-methylheptylthio)-4-methyl-6-(5-methyl-1H-pyrazol-3-ylamino)nicotinonitrile
• 英文别名: 2-(6-hydroxy-6-methylheptyl)sulfanyl-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
• CAS: 1024869-24-6
• 化学式: C₁₉H₂₇N₅OS
• 分子量: 373.522
• InChiKey: DGCCLQLTEFJOAA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  26
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  123
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-chloro-6-(5-methyl-1H-pyrazol-3-ylamino)-4-methylnicotinonitrile 、 6-Hydroxy-6-methyl-1-heptanethiol 在 碳酸氢钠 作用下， 以 二甲基亚砜 为溶剂， 生成 2-(6-hydroxy-6-methylheptylthio)-4-methyl-6-(5-methyl-1H-pyrazol-3-ylamino)nicotinonitrile
  参考文献：
  名称：

  3-Cyano-6-(5-methyl-3-pyrazoloamino)pyridines: Selective Aurora A kinase inhibitors

  摘要：

  A new class of Aurora A kinase inhibitor was created by transforming 4-(5-methyl-3-pyrazoloamino)pyrimidine moiety of VX-680 to 3-cyano-6-(5-methyl-3pyrazoloamino)pyridine. Compound 6 exhibited a potent Aurora A kinase inhibitory activity, excellent selectivity to Aurora B kinase and other 60 kinases, good cell permeability and good PK profile. Therefore compound 6 was effective in antitumor mice model at a dose of 30 mg/kg po qd without decrease of body weight. (C) 2010 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2010.04.119

文献信息

• 3-Cyano-6-(5-methyl-3-pyrazoloamino)pyridines: Selective Aurora A kinase inhibitors
  作者：Ryoichi Ando、Hiroshi Ikegami、Makoto Sakiyama、Shinsuke Ooike、Masayuki Hayashi、Yasuhiro Fujino、Daisuke Abe、Hideo Nakamura、Tadashi Mishina、Harutoshi Kato、Yumiko Iwase、Hideo Tomozane、Masahiko Morioka

  DOI：10.1016/j.bmcl.2010.04.119

  日期：2010.8

  A new class of Aurora A kinase inhibitor was created by transforming 4-(5-methyl-3-pyrazoloamino)pyrimidine moiety of VX-680 to 3-cyano-6-(5-methyl-3pyrazoloamino)pyridine. Compound 6 exhibited a potent Aurora A kinase inhibitory activity, excellent selectivity to Aurora B kinase and other 60 kinases, good cell permeability and good PK profile. Therefore compound 6 was effective in antitumor mice model at a dose of 30 mg/kg po qd without decrease of body weight. (C) 2010 Published by Elsevier Ltd.