4-甲氧基-3-(甲氧基甲基)苯甲酸 | 91061-77-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-甲氧基-3-(甲氧基甲基)苯甲酸
• 英文名称: 4-Methoxy-3-methoxymethyl-benzoesaeure
• 英文别名: 4-methoxy-3-methoxymethyl-benzoic acid；3-methoxy-2-hydroxymethylbenzoate；4-Methoxy-3-(methoxymethyl)benzoic acid
• CAS: 91061-77-7
• 化学式: C₁₀H₁₂O₄
• mdl: MFCD02856325
• 分子量: 196.203
• InChiKey: DTOPJIXIDQXANP-UHFFFAOYSA-N

物化性质

• 熔点：
  178 °C(Solv: water (7732-18-5))
• 沸点：
  307.6±32.0 °C(Predicted)
• 密度：
  1.188±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2918990090

反应信息

• 作为反应物：
  描述：

  、 4-甲氧基-3-(甲氧基甲基)苯甲酸 在 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 N-(1-(2-(dimethylamino)ethylamino)-1-oxo-3-( 3'-(trifluoromethyl)biphenyl-4-yl)propan-2-yl)-4-methoxy-3-(methoxymethyl)benzamide
  参考文献：
  名称：

  Discovery of Potent KIFC1 Inhibitors Using a Method of Integrated High-Throughput Synthesis and Screening

  摘要：

  KIFC1 (HSET), a member of the kinesin-14 family of motor proteins, plays an essential role in centrosomal bundling in cancer cells, but its function is not required for normal diploid cell division. To explore the potential of KIFC1 as a therapeutic target for human cancers, a series of potent KIFC1 inhibitors featuring a phenylalanine scaffold was developed from hits identified through high-throughput screening (HTS). Optimization of the initial hits combined both design-synthesis-test cycles and an integrated high-throughput synthesis and biochemical screening method. An important aspect of this integrated method was the utilization of DMSO stock solutions of compounds registered in the corporate compound collection as synthetic reactants. Using this method, over 1500 compounds selected for structural diversity were quickly assembled in assay-ready 384-well plates and were directly tested after the necessary dilutions. Our efforts led to the discovery of a potent KIFC1 inhibitor, AZ82, which demonstrated the desired centrosome declustering mode of action in cell studies.

  DOI：

  10.1021/jm501179r
• 作为产物：
  描述：

  3-(氯甲基)对茴香醛 、 sodium methylate 生成 4-甲氧基-3-(甲氧基甲基)苯甲酸
  参考文献：
  名称：

  Reichert; auf dem Kampe, Arzneimittel-Forschung/Drug Research, 1952, vol. 2, p. 375,377

  摘要：

  DOI：

文献信息

• Bioavailable diacylhydrazine ligands for modulating the expression of exogenous genes via an ecdysone receptor complex
  申请人：Hormann Eugene Robert

  公开号：US20060020146A1

  公开（公告）日：2006-01-26

  The present invention relates to non-steroidal ligands for use in nuclear receptor-based inducible gene expression system, and a method to modulate exogenous gene expression in which an ecdysone receptor complex comprising: a DNA binding domain; a ligand binding domain; a transactivation domain; and a ligand is contacted with a DNA construct comprising: the exogenous gene and a response element; wherein the exogenous gene is under the control of the response element and binding of the DNA binding domain to the response element in the presence of the ligand results in activation or suppression of the gene.

  本发明涉及用于核受体基于诱导基因表达系统的非甾体配体，以及一种调节外源基因表达的方法，其中包括一个包含：DNA结合结构域；配体结合结构域；转活化结构域；和配体的ecdysone受体复合物与包含外源基因和响应元件的DNA构建物接触；其中外源基因受响应元件控制，并且在配体存在的情况下DNA结合结构域与响应元件结合导致基因的激活或抑制。
• Reichert; auf dem Kampe, Arzneimittel-Forschung/Drug Research, 1952, vol. 2, p. 375,377
  作者：Reichert、auf dem Kampe

  DOI：——

  日期：——
• Discovery of Potent KIFC1 Inhibitors Using a Method of Integrated High-Throughput Synthesis and Screening
  作者：Bin Yang、Michelle L. Lamb、Tao Zhang、Edward J. Hennessy、Gurmit Grewal、Li Sha、Mark Zambrowski、Michael H. Block、James E. Dowling、Nancy Su、Jiaquan Wu、Tracy Deegan、Keith Mikule、Wenxian Wang、Rüdiger Kaspera、Claudio Chuaqui、Huawei Chen

  DOI：10.1021/jm501179r

  日期：2014.12.11

  KIFC1 (HSET), a member of the kinesin-14 family of motor proteins, plays an essential role in centrosomal bundling in cancer cells, but its function is not required for normal diploid cell division. To explore the potential of KIFC1 as a therapeutic target for human cancers, a series of potent KIFC1 inhibitors featuring a phenylalanine scaffold was developed from hits identified through high-throughput screening (HTS). Optimization of the initial hits combined both design-synthesis-test cycles and an integrated high-throughput synthesis and biochemical screening method. An important aspect of this integrated method was the utilization of DMSO stock solutions of compounds registered in the corporate compound collection as synthetic reactants. Using this method, over 1500 compounds selected for structural diversity were quickly assembled in assay-ready 384-well plates and were directly tested after the necessary dilutions. Our efforts led to the discovery of a potent KIFC1 inhibitor, AZ82, which demonstrated the desired centrosome declustering mode of action in cell studies.