3-(2',4'-dimethoxybiphenyl-4-yl)-3-oxopropionic acid methyl ester | 838823-65-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-(2',4'-dimethoxybiphenyl-4-yl)-3-oxopropionic acid methyl ester
• 英文别名: methyl 3-(2',4'-dimethoxy-1,1'-biphenyl-4-yl)-3-oxopropanoate；methyl 3-[4-(2,4-dimethoxyphenyl)phenyl]-3-oxopropanoate
• CAS: 838823-65-7
• 化学式: C₁₈H₁₈O₅
• 分子量: 314.338
• InChiKey: UIJGSDMETZAHSK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  23
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  61.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-(2',4'-dimethoxybiphenyl-4-yl)-3-oxopropionic acid methyl ester 、 3-氨基-6-氰基吡啶 以 xylene 为溶剂， 反应 6.0h， 生成 N-(6-cyanopyridin-3-yl)-3-(2',4'-dimethoxybiphenyl-4-yl)-3-oxopropionamide
  参考文献：
  名称：

  Structure-Based Design of (5-Arylamino-2H-pyrazol-3-yl)-biphenyl-2‘,4‘-diols as Novel and Potent Human CHK1 Inhibitors

  摘要：

  The cocrystal structure of a library hit was used to design a novel series of CHK1 inhibitors. The new series retained the critical hydrogen-bonding groups of the resorcinol moiety for binding but lacked the phenolic anilide moiety. The newly designed compounds exhibited similar enzymatic activity, while demonstrating increased cellular potency. Compound 10c, showing no single agent effect, potentiated the anti prol iferati ve effect of Gemcitabine in both prostate and breast cancer cell lines.

  DOI：

  10.1021/jm0704604
• 作为产物：
  描述：

  1-(2',4'-dimethoxybiphenyl-4-yl)ethanone 、 碳酸二甲酯 在 potassium hydride sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 0.75h， 以100%的产率得到3-(2',4'-dimethoxybiphenyl-4-yl)-3-oxopropionic acid methyl ester
  参考文献：
  名称：

  [EN] AMINOPYRAZOLE COMPOUNDS AND USE AS CHK1 INHIBITORS
  [FR] COMPOSES D'AMINOPYRRAZOLES ET LEUR UTILISATION COMME INHIBITEURS DE LA CHK1

  摘要：

  本文描述了式（I）的氨基吡唑化合物，其中R1、R2、L和Ar如规范中所定义。这些化合物能够调节检查点激酶的活性，并且利用这种调节方法治疗细胞增殖性疾病。还描述了含有这些化合物的药物组合物。还描述了这些化合物和组合物的治疗或预防用途，以及通过与抗肿瘤药物联合给予这些化合物的有效量来治疗癌症以及其他与不必要细胞增殖相关的疾病的方法。

  公开号：

  WO2005009435A1

文献信息

• Aminopyrazole compounds
  申请人：Johnson David Michael

  公开号：US20050043381A1

  公开（公告）日：2005-02-24

  Described herein are aminopyrazole compounds of formula I: wherein R 1 , R 2 , L and Ar are as defined in the specification. Such compounds are capable of modulating the activity of a checkpoint kinase and methods for utilizing such modulation to treat cell proliferative disorders. Also described are pharmaceutical compositions containing such compounds. Also described are the therapeutic or prophylactic use of such compounds and compositions, and methods of treating cancer as well as other diseases associated with unwanted cellular proliferation, by administering effective amounts of such compounds in combination with anti-neoplastic agents.

  本文介绍了公式I的氨基吡唑化合物：其中R1，R2，L和Ar如规范中所定义。这些化合物能够调节检查点激酶的活性，并利用这种调节方法治疗细胞增殖性疾病。还描述了包含这些化合物的药物组合物。还描述了这些化合物和组合物的治疗或预防用途，以及通过与抗肿瘤剂联合给予这些化合物的有效量来治疗癌症以及与不必要的细胞增殖有关的其他疾病的方法。
• Structure-Based Design of (5-Arylamino-2<i>H</i>-pyrazol-3-yl)-biphenyl-2‘,4‘-diols as Novel and Potent Human CHK1 Inhibitors
  作者：Min Teng、Jinjiang Zhu、Michael D. Johnson、Ping Chen、Jill Kornmann、Enhong Chen、Alessandra Blasina、James Register、Kenna Anderes、Caroline Rogers、Yali Deng、Sacha Ninkovic、Stephan Grant、Qiyue Hu、Karen Lundgren、Zhengwei Peng、Robert S. Kania

  DOI：10.1021/jm0704604

  日期：2007.11.1

  The cocrystal structure of a library hit was used to design a novel series of CHK1 inhibitors. The new series retained the critical hydrogen-bonding groups of the resorcinol moiety for binding but lacked the phenolic anilide moiety. The newly designed compounds exhibited similar enzymatic activity, while demonstrating increased cellular potency. Compound 10c, showing no single agent effect, potentiated the anti prol iferati ve effect of Gemcitabine in both prostate and breast cancer cell lines.
• [EN] AMINOPYRAZOLE COMPOUNDS AND USE AS CHK1 INHIBITORS<br/>[FR] COMPOSES D'AMINOPYRRAZOLES ET LEUR UTILISATION COMME INHIBITEURS DE LA CHK1
  申请人：PFIZER

  公开号：WO2005009435A1

  公开（公告）日：2005-02-03

  Described herein are aminopyrazole compounds of formula (I), wherein R1, R2, L and Ar are as defined in the specification. Such compounds are capable of modulating the activity of a checkpoint kinase and methods for utilizing such modulation to treat cell proliferative disorders. Also described are pharmaceutical compositions containing such compounds. Also described are the therapeutic or prophylactic use of such compounds and compositions, and methods of treating cancer as well as other diseases associated with unwanted cellular proliferation, by administering effective amounts of such compounds in combination with anti-neoplastic agents.

  本文描述了式（I）的氨基吡唑化合物，其中R1、R2、L和Ar如规范中所定义。这些化合物能够调节检查点激酶的活性，并且利用这种调节方法治疗细胞增殖性疾病。还描述了含有这些化合物的药物组合物。还描述了这些化合物和组合物的治疗或预防用途，以及通过与抗肿瘤药物联合给予这些化合物的有效量来治疗癌症以及其他与不必要细胞增殖相关的疾病的方法。