2-(4-(tert-butyl)phenyl)-4,5-dichloropyridazin-3(2H)-one | 620619-32-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(4-(tert-butyl)phenyl)-4,5-dichloropyridazin-3(2H)-one
• 英文别名: 2-(4-Tert-butylphenyl)-4,5-dichloropyridazin-3-one
• CAS: 620619-32-1
• 化学式: C₁₄H₁₄Cl₂N₂O
• 分子量: 297.184
• InChiKey: FEOJBUSWJUZOLB-UHFFFAOYSA-N

物化性质

• 沸点：
  365.4±52.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  32.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-(4-(tert-butyl)phenyl)-4,5-dichloropyridazin-3(2H)-one 、 4-甲氧基苯酚 在 sodium hydride 作用下， 以 1,4-二氧六环 为溶剂， 生成 2-(4-Tert-butylphenyl)-5-chloranyl-4-(4-methoxyphenoxy)pyridazin-3-one
  参考文献：
  名称：

  Design, synthesis and SAR analysis of novel potent and selective small molecule antagonists of NPBWR1 (GPR7)

  摘要：

  Novel smallmolecule antagonists ofNPBWR1 (GPR7) are herein reported. A high-throughput screening (HTS) of the Molecular Libraries-Small Molecule Repository library identified 5-chloro-4-(4-methoxyphenoxy)-2-(p-tolyl)pyridazin-3(2H)-one as a NPBWR1 hit antagonist with micromolar activity. Design, synthesis and structure-activity relationships study of the HTS-derived hit led to the identification of 5-chloro-2-(3,5-dimethylphenyl)-4-(4-methoxyphenoxy) pyridazin-3(2H)-one lead molecule with sub-micromolar antagonist activity at the target receptor and high selectivity against a panel of therapeutically relevant off-target proteins. This lead molecule may provide a pharmacological tool to clarify the molecular basis of the in vivo physiological function and therapeutic utility of NPBWR1 in diverse disease areas including inflammatory pain and eating disorders. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.074
• 作为产物：
  描述：

  3,4-二氯-5-羟基-5H-呋喃-2-酮 、 对特丁基苯肼盐酸盐 在 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 6.0h， 生成 2-(4-(tert-butyl)phenyl)-4,5-dichloropyridazin-3(2H)-one
  参考文献：
  名称：

  Design, synthesis and SAR analysis of novel potent and selective small molecule antagonists of NPBWR1 (GPR7)

  摘要：

  Novel smallmolecule antagonists ofNPBWR1 (GPR7) are herein reported. A high-throughput screening (HTS) of the Molecular Libraries-Small Molecule Repository library identified 5-chloro-4-(4-methoxyphenoxy)-2-(p-tolyl)pyridazin-3(2H)-one as a NPBWR1 hit antagonist with micromolar activity. Design, synthesis and structure-activity relationships study of the HTS-derived hit led to the identification of 5-chloro-2-(3,5-dimethylphenyl)-4-(4-methoxyphenoxy) pyridazin-3(2H)-one lead molecule with sub-micromolar antagonist activity at the target receptor and high selectivity against a panel of therapeutically relevant off-target proteins. This lead molecule may provide a pharmacological tool to clarify the molecular basis of the in vivo physiological function and therapeutic utility of NPBWR1 in diverse disease areas including inflammatory pain and eating disorders. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.074

文献信息

• [EN] MACROCYCLIC BROAD SPECTRUM ANTIBIOTICS<br/>[FR] ANTIBIOTIQUES MACROCYCLIQUES À LARGE SPECTRE
  申请人：RQX PHARMACEUTICALS INC

  公开号：WO2018149419A1

  公开（公告）日：2018-08-23

  Provided herein are antibacterial compounds, wherein the compounds in some embodiments have broad spectrum bioactivity. In various embodiments, the compounds act by inhibition of bacterial type 1 signal peptidase (SpsB), an essential protein in bacteria. Pharmaceutical compositions and methods for treatment using the compounds described herein are also provided.

  本文提供了抗菌化合物，其中在某些实施例中，这些化合物具有广谱生物活性。在各种实施例中，这些化合物通过抑制细菌类型1信号肽酶（SpsB）发挥作用，这是细菌中的一种必需蛋白质。还提供了使用所述化合物的药物组合物和治疗方法。
• Substituted 2-phenyl-3(2h)-pyridazinones
  申请人：Schohe-Loop Rudolf

  公开号：US20060004015A1

  公开（公告）日：2006-01-05

  The invention relates to substituted 2-phenyl-3(2h)-pyridazinones, to a method for the production thereof, and to their use as medicaments used in the prophylaxis and/or treatment of diseases in humans and/or animals.

  本发明涉及替代的2-苯基-3（2H）-吡啶嗪酮，其制备方法，以及其作为用于预防和/或治疗人类和/或动物疾病的药物的用途。
• SUBSTITUIERTE 2-PHENYL-3(2H)-PYRIDAZINONE
  申请人：Bayer HealthCare AG

  公开号：EP1497269A1

  公开（公告）日：2005-01-19
• MACROCYCLIC BROAD SPECTRUM ANTIBIOTICS
  申请人：RQx Pharmaceuticals, Inc.

  公开号：US20210198316A9

  公开（公告）日：2021-07-01

  Provided herein are antibacterial compounds, wherein the compounds in some embodiments have broad spectrum bioactivity. In various embodiments, the compounds act by inhibition of bacterial type 1 signal peptidase (SpsB), an essential protein in bacteria. Pharmaceutical compositions and methods for treatment using the compounds described herein are also provided.
• US7320977B2
  申请人：——

  公开号：US7320977B2

  公开（公告）日：2008-01-22