7-methanesulfonyl-1H-benzo[d][1,3]oxazine-2,4-dione | 1235480-76-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: 7-methanesulfonyl-1H-benzo[d][1,3]oxazine-2,4-dione
• 英文别名: 7-methylsulfonyl-1H-3,1-benzoxazine-2,4-dione
• CAS: 1235480-76-8
• 化学式: C₉H₇NO₅S
• 分子量: 241.224
• InChiKey: JSHIVDXVFJUEGN-UHFFFAOYSA-N

物化性质

• 密度：
  1.525±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  97.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  7-methanesulfonyl-1H-benzo[d][1,3]oxazine-2,4-dione 在 对甲苯磺酸 、 zinc(II) chloride 作用下， 以 氯苯 、 正丁醇 为溶剂， 反应 42.0h， 生成 3-methyl-7-methylsulfonyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
  参考文献：
  名称：

  Identification, Design and Biological Evaluation of Heterocyclic Quinolones Targeting Plasmodium falciparum Type II NADH:Quinone Oxidoreductase (PfNDH2)

  摘要：

  Following a program undertaken to identify hit compounds against NADH:ubiquinone oxidoreductase (PfNDH2), a novel enzyme target within the malaria parasite Plasmodium falciparum, hit to lead optimization led to identification of CK-2-68, a molecule suitable for further development. In order to reduce ClogP and improve solubility of CK-2-68 incorporation of a variety of heterocycles, within the side chain of the quinolone core, was carried out, and this approach led to a lead compound SL-2-25 (8b). 8b has IC(50)s in the nanomolar range versus both the enzyme and whole cell P. falciparum (IC50 = 15 nM PfNDH2; IC50 = 54 nM (3D7 strain of P. falciparum) with notable oral activity of ED50/ED90 of 1.87/4.72 mg/kg versus Plasmodium berghei (NS Strain) in a murine model of malaria when formulated as a phosphate salt. Analogues in this series also demonstrate nanomolar activity against the bc(1) complex of P. falciparum providing the potential added benefit of a dual mechanism of action. The potent oral activity of 2-pyridyl quinolones underlines the potential of this template for further lead optimization studies.

  DOI：

  10.1021/jm201184h
• 作为产物：
  描述：

  三光气 、 2-氨基-4-(甲基磺酰基)苯甲酸 以 四氢呋喃 为溶剂， 生成 7-methanesulfonyl-1H-benzo[d][1,3]oxazine-2,4-dione
  参考文献：
  名称：

  一种硝磺草酮杂质、其盐、其互变异构体或其互变异构体的盐及制备方法

  摘要：

  本发明涉及化学合成技术领域，具体公开一种硝磺草酮杂质化合物1、其盐、其互变异构体或其互变异构体的盐及制备方法。所述硝磺草酮杂质的结构式如式1所示。其制备方法包括如下步骤：溶剂中，硝磺草酮和还原性金属粉在酸性条件下进行还原反应，反应至硝磺草酮的HPLC含量小于1％，升温至50‑70℃，进行环合反应，得式1所示的化合物、其盐、其互变异构体或其互变异构体的盐。本发明提供了一种全新的硝磺草酮杂质化合物，为硝磺草酮及其制剂的杂质分析和研究提供了对照品，可用于硝磺草酮原料及其制剂中杂质对照定位、定性或定量使用，有利于提高硝磺草酮的用药安全，减少毒副作用。

  公开号：

  CN112225698B

文献信息

• COMPOUNDS FOR THE PREVENTION AND TREATMENT OF CARDIOVASCULAR DISEASE
  申请人：Hansen Henrik C.

  公开号：US20110294807A1

  公开（公告）日：2011-12-01

  Disclosed are novel compounds that are useful for regulating the expression of apolipoprotein A-I (ApoA-I), and their use for the treatment and prevention of cardiovascular disease and related disease states, including cholesterol- or lipid-related disorders, such as, for example, atherosclerosis. Also disclosed are pharmaceutical compositions comprising the novel compounds. Formula (I)

  本发明揭示了一种新型化合物，可用于调节载脂蛋白A-I（ApoA-I）的表达，并且其用于治疗和预防心血管疾病和相关疾病状态，包括胆固醇或脂质相关疾病，例如动脉粥样硬化。还揭示了包含这种新型化合物的药物组合物。公式（I）
• Compounds for the prevention and treatment of cardiovascular disease
  申请人：Hansen Henrik C.

  公开号：US08952021B2

  公开（公告）日：2015-02-10

  Disclosed are novel compounds that are useful for regulating the expression of apolipoprotein A-I (ApoA-I), and their use for the treatment and prevention of cardiovascular disease and related disease states, including cholesterol- or lipid-related disorders, such as, for example, atherosclerosis. Also disclosed are pharmaceutical compositions comprising the novel compounds. Formula (I)

  本发明涉及新型化合物，其可用于调节载脂蛋白A-I（ApoA-I）的表达，并且可用于治疗和预防心血管疾病和相关疾病状态，包括胆固醇或脂质相关疾病，如动脉粥样硬化。本发明还涉及包含这些新型化合物的药物组合物。公式（I）
• [EN] COMPOUNDS FOR THE PREVENTION AND TREATMENT OF CARDIOVASCULAR DISEASE<br/>[FR] COMPOSÉS POUR LA PRÉVENTION ET LE TRAITEMENT DE MALADIES CARDIOVASCULAIRES
  申请人：RESVERLOGIX CORP

  公开号：WO2010079431A3

  公开（公告）日：2010-09-30
• US8952021B2
  申请人：——

  公开号：US8952021B2

  公开（公告）日：2015-02-10