[3-(3-hydroxy-5-methylphenyl)-4-(2-(4-acetylphenyl)pyridin-4-yl)-pyrazol-1-yl]acetonitrile | 1192885-96-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [3-(3-hydroxy-5-methylphenyl)-4-(2-(4-acetylphenyl)pyridin-4-yl)-pyrazol-1-yl]acetonitrile
• 英文别名: 2-[4-[2-(4-Acetylphenyl)pyridin-4-yl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
• CAS: 1192885-96-3
• 化学式: C₂₅H₂₀N₄O₂
• 分子量: 408.459
• InChiKey: OOLGKDFDDCOJGH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  91.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3-羟基-5-甲基苯甲酸 在 4-二甲氨基吡啶 三氟二甲基硫醚络合物 、 potassium carbonate 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 二氯甲烷 、 丙酮 为溶剂， 反应 66.0h， 生成 [3-(3-hydroxy-5-methylphenyl)-4-(2-(4-acetylphenyl)pyridin-4-yl)-pyrazol-1-yl]acetonitrile
  参考文献：
  名称：

  PYRAZOLE COMPOUNDS WITH INHIBITORY ACTIVITY AGAINST ROS KINASE

  摘要：

  本文披露了新型吡唑化合物，其药用盐，其制备方法，以及作为抗癌剂的用途。

  公开号：

  US20110015395A1

文献信息

• Design, synthesis, screening, and molecular modeling study of a new series of ROS1 receptor tyrosine kinase inhibitors
  作者：Ibrahim M. El-Deeb、Byung Sun Park、Su Jin Jung、Kyung Ho Yoo、Chang-Hyun Oh、Seung Joo Cho、Dong Keun Han、Jae Yeol Lee、So Ha Lee

  DOI：10.1016/j.bmcl.2009.08.029

  日期：2009.10

  A series of rationally designed ROS1 tyrosine kinase inhibitors was synthesized and screened. Compound 12b has showed good potency with IC50 value of 209 nM, which is comparable with that of the reference lead compound 1. Molecular modeling studies have been performed, that is, a homology model for ROS1 was built, and the screened inhibitors were docked into its major identified binding site. The docked poses along with the activity data have revealed a group of the essential features for activity. Overall, simplification of the lead compound 1 into compound 12b has maintained the activity, while facilitated the synthetic advantages. A molecular interaction model for ROS1 kinase and inhibitors has been proposed. (C) 2009 Elsevier Ltd. All rights reserved.
• US8273880B2
  申请人：——

  公开号：US8273880B2

  公开（公告）日：2012-09-25
• PYRAZOLE COMPOUNDS WITH INHIBITORY ACTIVITY AGAINST ROS KINASE
  申请人：LEE So Ha

  公开号：US20110015395A1

  公开（公告）日：2011-01-20

  Disclosed herein are novel pyrazole compounds, pharmaceutically acceptable salts thereof, a method for preparing the same, and uses thereof as anticancer agents.

  本文披露了新型吡唑化合物，其药用盐，其制备方法，以及作为抗癌剂的用途。