7-chloro-2-(4-ethoxyphenyl)-3,4-dimethyl-2H-pyrazolo[3,4-d]pyridazine | 723741-50-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 7-chloro-2-(4-ethoxyphenyl)-3,4-dimethyl-2H-pyrazolo[3,4-d]pyridazine
• 英文别名: 7-chloro-2-(4-ethoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine
• CAS: 723741-50-2
• 化学式: C₁₅H₁₅ClN₄O
• 分子量: 302.763
• InChiKey: WOAICWFBBSSLCV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  52.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  7-chloro-2-(4-ethoxyphenyl)-3,4-dimethyl-2H-pyrazolo[3,4-d]pyridazine 、 甲胺 在 三乙胺 作用下， 以 乙醇 为溶剂， 生成 2-(4-ethoxyphenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine
  参考文献：
  名称：

  Pyrazolopyridazine alpha-2-delta-1 ligands for the treatment of neuropathic pain

  摘要：

  Optimization of the novel alpha-2-delta-1 ligand 4 provided compounds 37 and 38 which have improved DMPK profiles, good in vivo analgesic activity and in vitro selectivity over alpha-2-delta-2. An in-house P-gp prediction programme and the MetaSite (R) software package were used to help solve the specific problems of high P-gp efflux and high in vivo clearance. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.026
• 作为试剂：
  描述：

  草酰氯 、 乙酰丙酮 在 7-chloro-2-(4-ethoxyphenyl)-3,4-dimethyl-2H-pyrazolo[3,4-d]pyridazine 、 magnesium chloride 作用下， 以 乙醚 为溶剂， 以64%的产率得到4-乙酰基-5-甲基-2,3-呋喃二酮
  参考文献：
  名称：

  Pyrazolopyridazine alpha-2-delta-1 ligands for the treatment of neuropathic pain

  摘要：

  Optimization of the novel alpha-2-delta-1 ligand 4 provided compounds 37 and 38 which have improved DMPK profiles, good in vivo analgesic activity and in vitro selectivity over alpha-2-delta-2. An in-house P-gp prediction programme and the MetaSite (R) software package were used to help solve the specific problems of high P-gp efflux and high in vivo clearance. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.026

文献信息

• (HETERO)ARYLALKYLAMINO-PYRAZOLOPYRIDAZINE DERIVATIVES HAVING MULTIMODAL ACTIVITY AGAINST PAIN
  申请人：ESTEVE PHARMACEUTICALS, S.A.

  公开号：US20200199127A1

  公开（公告）日：2020-06-25

  The present invention relates to (hetero)arylalkylamino-pyrazolopyridazine derivatives having dual pharmacological activity towards both the α2δ subunit, in particular the α2δ-1 subunit, of the voltage-gated calcium channel and the Noradrenaline transporter (NET), to processes of preparation of such compounds, to pharmaceutical compositions comprising them, and to their use in therapy, in particular for the treatment of pain.
• Pyrazolopyridazine alpha-2-delta-1 ligands for the treatment of neuropathic pain
  作者：James W. Myatt、Mark P. Healy、Gianpaolo S. Bravi、Andrew Billinton、Christopher N. Johnson、Kim L. Matthews、Karamjit S. Jandu、Wenjing Meng、Anne Hersey、David G. Livermore、Clement B. Douault、Jason Witherington、Rino A. Bit、James E. Rowedder、Jason D. Brown、Nick M. Clayton

  DOI：10.1016/j.bmcl.2010.05.026

  日期：2010.8

  Optimization of the novel alpha-2-delta-1 ligand 4 provided compounds 37 and 38 which have improved DMPK profiles, good in vivo analgesic activity and in vitro selectivity over alpha-2-delta-2. An in-house P-gp prediction programme and the MetaSite (R) software package were used to help solve the specific problems of high P-gp efflux and high in vivo clearance. (C) 2010 Elsevier Ltd. All rights reserved.