3-(3,5-dimethyl-4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)-6,8-dimethoxyisoquinolin-1(2H)-one | 1044871-80-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3-(3,5-dimethyl-4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)-6,8-dimethoxyisoquinolin-1(2H)-one
• 英文别名: 3-[3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,8-dimethoxy-2H-isoquinolin-1-one
• CAS: 1044871-80-8
• 化学式: C₂₆H₃₃N₃O₄
• 分子量: 451.566
• InChiKey: NGQLYAOOIQDSPO-UHFFFAOYSA-N

物化性质

• 沸点：
  669.6±55.0 °C(Predicted)
• 密度：
  1.158±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  63.3
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-(3,5-dimethyl-4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)-6,8-dimethoxyisoquinolin-1(2H)-one 在 盐酸 作用下， 生成 3-(3,5-dimethyl-4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)-6,8-dimethoxyisoquinolin-1(2H)-one hydrochloride
  参考文献：
  名称：

  COMPOUNDS FOR THE PREVENTION AND TREATMENT OF CARDIOVASCULAR DISEASES

  摘要：

  本公开涉及化合物，这些化合物可用于调节载脂蛋白A-I（ApoA-I）的表达，以及它们用于治疗和预防心血管疾病及相关疾病状态，包括胆固醇或脂质相关紊乱，例如，动脉粥样硬化。

  公开号：

  US20080188467A1
• 作为产物：
  描述：

  4-羟基-3,5-二甲基苯甲酸 在 吡啶 、 草酰氯 、 氨 、 sodium hydride 、 三乙胺 、 N,N-二甲基甲酰胺 、 四甲基胍 作用下， 以 乙醇 、 二氯甲烷 、 二甲基亚砜 、 N,N-二甲基甲酰胺 、 乙腈 、 mineral oil 为溶剂， 反应 80.0h， 生成 3-(3,5-dimethyl-4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)-6,8-dimethoxyisoquinolin-1(2H)-one
  参考文献：
  名称：

  TREATMENT OF DISEASES BY EPIGENETIC REGULATION

  摘要：

  本公开提供了抑制溴结构域和额外末端结构域（BET）蛋白的非天然存在的多酚化合物。所公开的组合物和方法可用于治疗和预防癌症，包括NUT中线癌、Burkitt淋巴瘤、急性髓系白血病和多发性骨髓瘤；自身免疫或炎症性疾病或症状，以及败血症。

  公开号：

  US20130281397A1

文献信息

• 3-ARYL-5-SUBSTITUTED-ISOQUINOLIN-1-ONE COMPOUNDS AND THEIR THERAPEUTIC USE
  申请人：INSTITUTE OF CANCER RESEARCH: ROYAL CANCER HOSPITAL (THE)

  公开号：US20150099732A1

  公开（公告）日：2015-04-09

  The present invention pertains generally to the field of therapeutic compounds. More specifically the present invention pertains to certain 3-aryl-5-substituted-2H-isoquinolin-1-one compounds that, inter alia, inhibit PARP (e.g., PARP1, TNKS1, TNKS2, etc.) and/or Wnt signalling. The present invention also pertains to pharmaceutical compositions comprising such compounds, and the use of such compounds and compositions, both in vitro and in vivo, to inhibit PARP (e.g., PARP1, TNKS1, TNKS2, etc.); to inhibit Wnt signalling; to treat disorders that are ameliorated by the inhibition of PARP (e.g., PARP1, TNKS1, TNKS2, etc.); to treat disorders that are ameliorated by the inhibition of Wnt signalling; to treat proliferative conditions such as cancer, etc.

  本发明通常涉及治疗化合物领域。更具体地，本发明涉及某些3-芳基-5-取代-2H-异喹啉-1-酮化合物，该化合物在抑制PARP（例如PARP1，TNKS1，TNKS2等）和/或Wnt信号传导方面具有作用。本发明还涉及包含这些化合物的药物组合物，以及利用这些化合物和组合物，在体内和体外，来抑制PARP（例如PARP1，TNKS1，TNKS2等）；抑制Wnt信号传导；治疗通过抑制PARP（例如PARP1，TNKS1，TNKS2等）改善的疾病；治疗通过抑制Wnt信号传导改善的疾病；治疗癌症等增生症状。
• [EN] 3-ARYL-5-SUBSTITUTED-ISOQUINOLIN-1-ONE COMPOUNDS AND THEIR THERAPEUTIC USE<br/>[FR] COMPOSÉS DE 3-ARYLISOQUINOL-1-ONE 5-SUBSTITUÉE ET LEUR UTILISATION THÉRAPEUTIQUE
  申请人：CANCER RES INST ROYAL

  公开号：WO2015036759A1

  公开（公告）日：2015-03-19

  The present invention pertains generally to the field of therapeutic compounds. More specifically the present invention pertains to certain 3-aryl-5-substituted- 2/-/-isoquinolin-1-one compounds that, inter alia, inhibit PARP (e.g., PARP1, TNKS1, TNKS2, etc.) and/or Wnt signalling. The present invention also pertains to pharmaceutical compositions comprising such compounds, and the use of such compounds and compositions, both in vitro and in vivo, to inhibit PARP (e.g., PARP1, TNKS1, TNKS2, etc.); to inhibit Wnt signalling; to treat disorders that are ameliorated by the inhibition of PARP (e.g., PARP1, TNKS1, TNKS2, etc.); to treat disorders that are ameliorated by the inhibition of Wnt signalling; to treat proliferative conditions such as cancer, etc. Formula (I)

  本发明涉及治疗化合物领域。更具体地，本发明涉及某些3-芳基-5-取代-2/-/-异喹啉-1-酮化合物，该化合物在抑制PARP（例如PARP1、TNKS1、TNKS2等）和/或Wnt信号传导方面具有作用。本发明还涉及包含此类化合物的药物组合物，以及使用这些化合物和组合物在体外和体内抑制PARP（例如PARP1、TNKS1、TNKS2等）；抑制Wnt信号传导；治疗通过抑制PARP（例如PARP1、TNKS1、TNKS2等）改善的疾病；治疗通过抑制Wnt信号传导改善的疾病；治疗增生性疾病如癌症等。公式（I）
• NOVEL ANTI-INFLAMMATORY AGENTS
  申请人：Hansen Henrik C.

  公开号：US20120040954A1

  公开（公告）日：2012-02-16

  Disclosed are novel compounds that are useful in regulating the expression of interleukin-6 (IL-6) and/or vascular cell adhesion molecule-1 (VCAM-1), and their use in the treatment and/or prevention of cardiovascular and inflammatory diseases and related disease states, such as, for example, atherosclerosis, asthma, arthritis, cancer, multiple sclerosis, psoriasis, and inflammatory bowel diseases, and autoimmune disease(s). Also, disclosed are compositions comprising the novel compounds, as well as methods for their preparation.

  本发明涉及一种新型化合物，该化合物可用于调节白细胞介素-6（IL-6）和/或血管细胞黏附分子-1（VCAM-1）的表达，并且可用于治疗和/或预防心血管和炎症性疾病及相关疾病状态，例如动脉粥样硬化、哮喘、关节炎、癌症、多发性硬化症、牛皮癣和炎症性肠病以及自身免疫疾病。此外，本发明还涉及包含该新型化合物的组合物，以及其制备方法。
• Compounds for the prevention and treatment of cardiovascular diseases
  申请人：Hansen Henrik C.

  公开号：US08889698B2

  公开（公告）日：2014-11-18

  The present disclosure relates to compounds, which are useful for regulating the expression of apolipoprotein A-I (ApoA-I), and their use for treatment and prevention of cardiovascular disease and related disease states, including cholesterol- or lipid-related disorders, such as, for example, atherosclerosis.

  本公开涉及化合物，这些化合物有利于调节载脂蛋白A-I（ApoA-I）的表达，并且它们的使用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，例如动脉粥样硬化。
• Anti-inflammatory agents
  申请人：Resverlogix Corp.

  公开号：US10131640B2

  公开（公告）日：2018-11-20

  Disclosed are novel compounds that are useful in regulating the expression of interleukin-6 (IL-6) and/or vascular cell adhesion molecule-1 (VCAM-1), and their use in the treatment and/or prevention of cardiovascular and inflammatory diseases and related disease states, such as, for example, atherosclerosis, asthma, arthritis, cancer, multiple sclerosis, psoriasis, and inflammatory bowel diseases, and autoimmune disease(s). Also, disclosed are compositions comprising the novel compounds, as well as methods for their preparation.

  本发明公开了有助于调节白细胞介素-6（IL-6）和/或血管细胞粘附分子-1（VCAM-1）表达的新型化合物，以及它们在治疗和/或预防心血管疾病、炎症性疾病及相关疾病状态中的用途，例如动脉粥样硬化、哮喘、关节炎、癌症、多发性硬化、牛皮癣、炎症性肠病和自身免疫性疾病。此外，还公开了包含这些新型化合物的组合物及其制备方法。