2-(m-fluoro)phenyl-4,5-imidazole dicarboxylic acid | 1258599-87-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(m-fluoro)phenyl-4,5-imidazole dicarboxylic acid
• 英文别名: 2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic acid
• CAS: 1258599-87-9
• 化学式: C₁₁H₇FN₂O₄
• 分子量: 250.186
• InChiKey: NHZNPJYDBNMLLJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  103
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  cobalt(II) chloride hexahydrate 、 2-(m-fluoro)phenyl-4,5-imidazole dicarboxylic acid 、 水 以 乙醇 为溶剂， 反应 96.0h， 以51.7%的产率得到[Co(2-(m-fluoro)phenyl-4,5-imidazole-dicarboxylic acid)₂(H₂O)₂]*4H₂O
  参考文献：
  名称：

  三个取代的咪唑二羧酸盐基金属（II）超分子用于质子传导

  摘要：

  为了寻求新型的质子导电材料，我们已经成功地合成了三种新型的氢键超分子配合物[M（m -FPhH 2 IDC）2（H 2 O）2 ]·4H 2 O（M = Cd（1）;）。 Co（2））（m -FPhH 3 IDC = 2-（m-氟）苯基-4,5-咪唑二羧酸）和[Mn（m -FPhH 2 IDC）2（2,2'-bipy）] ·水2 O（3）（2,2'-bipy = 2,2'-bipyridine）在水（溶剂）热条件下。分析晶体结构和验证的热，水和化学稳定性后1 - 3，的质子传导率1 - 3中的水蒸汽已被测定，结果表明，它们的质子电导率随着温度和相对湿度（RH）相应增加。在98％RH和100℃，的质子传导率1 - 3达到2.77×10的最高值-4，3.42×10 -5和4.61×10 -5 小号厘米-1， 分别。通过PXRD确定和活化能计算的质子转移机制，1 - 3已经被提出。我们的研究表明

  DOI：

  10.1016/j.jssc.2019.121129
• 作为产物：
  描述：

  2-(3-fluoro-phenyl)-1H-imidazole-4,5-dicarbonitrile 在 硫酸 、 水 作用下， 生成 2-(m-fluoro)phenyl-4,5-imidazole dicarboxylic acid
  参考文献：
  名称：

  Discovery of cell-active phenyl-imidazole Pin1 inhibitors by structure-guided fragment evolution

  摘要：

  Pin1 is an emerging oncology target strongly implicated in Ras and ErbB2-mediated tumourigenesis. Pin1 isomerizes bonds linking phospho-serine/threonine moieties to proline enabling it to play a key role in proline-directed kinase signalling. Here we report a novel series of Pin1 inhibitors based on a phenyl imidazole acid core that contains sub-mu M inhibitors. Compounds have been identified that block prostate cancer cell growth under conditions where Pin1 is essential. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.09.063

文献信息

• [EN] PHARMACEUTICAL COMPOSITIONS AND COMBINATIONS COMPRISING INHIBITORS OF THE ANDROGEN RECEPTOR AND USES THEREOF<br/>[FR] COMPOSITIONS ET COMBINAISONS PHARMACEUTIQUES COMPRENANT DES INHIBITEURS DU RÉCEPTEUR DES ANDROGÈNES ET UTILISATIONS DE CELLES-CI
  申请人：ESSA PHARMA INC

  公开号：WO2020198712A1

  公开（公告）日：2020-10-01

  The present disclosure generally relates to pharmaceutical compositions and combinations comprising an androgen receptor N-terminal domain inhibitor or an inhibitor and a second therapeutically active agent, such as an CDK4/6 inhibitor, a Pin1 inhibitor (inhibitor of peptidyl-prolyl cis/trans isomerases), or an antiandrogen. In particular, the present disclosure relates to pharmaceutical compositions and combintaions useful for treatment of various cancers, for example breast cancer and prostate cancer. Further, the present disclosure relates administering an androgen receptor N-terminal domain inhibitor in combination with radiation therapy for treatment of various cancers.

  本公开涉及药物组合和制剂，包括雄激素受体N端域抑制剂或抑制剂和第二种治疗活性剂，例如CDK4/6抑制剂、Pin1抑制剂（肽前脯氨酸顺反异构酶抑制剂）或抗雄激素。特别地，本公开涉及用于治疗各种癌症的药物组合和制剂，例如乳腺癌和前列腺癌。此外，本公开还涉及将雄激素受体N端域抑制剂与放射治疗联合使用以治疗各种癌症。
• Two high tunable proton-conducting cobalt(II) complexes derived from imidazole multi-carboxylate-based ligand
  作者：Zhi-Qiang Shi、Ning-Ning Ji、Jian-Ping Zhang、Xian-Lei Xu、Gang Li

  DOI：10.1016/j.jssc.2020.121313

  日期：2020.6

  carboxyl and imidazole groups exist which are beneficial for the transfer of protons. Therefore, the temperature- and humidity-dependent proton conduction properties of the two complexes were investigated in detail. 1 and 2 have the optimal proton conductivities of 8.15 × 10-4 S cm-1 and 1.31 × 10-5 S cm-1 at 373 K under 98% RH, respectively, which can be compared to the reported imidazole dicarboxylate-based

  利用多功能的m -FPhH 3 IDC配体，形成两个高度稳定的Co（II）配合物，即[Co（m -FPhH 2 IDC）2（2,2'-bipy）]·H 2 O（1）和[CO（米-FPhH 2 IDC）2（苯）〕·H 2 O（2）（米-FPhH 3 IDC = 2-（米-氟）苯基-4,5-咪唑二羧酸，2,2- ′-bipy ＝ 2，2′-联吡啶，phen ＝ 1，10-菲咯啉已被水热合成并在结构上表征。1和2发现在pH值为1至11的水溶液以及沸水中，它们稳定。结构分析结果表明，由水分子，羧基和咪唑基形成的1和2中存在丰富的氢键网络，有利于质子的转移。因此，详细研究了两种配合物的温度和湿度依赖性质子传导性质。1和2的最佳质子电导率分别为8.15×10 -4  S cm -1和1.31×10 -5  S cm -1在373 K下，相对湿度为98％时，可以与已报道的基于咪唑二羧酸酯的配合物进行比较。另外，对质子传导机理进行了详细研究。
• PHARMACEUTICAL COMPOSITIONS AND COMBINATIONS COMPRISING INHIBITORS OF THE ANDROGEN RECEPTOR AND USES THEREOF
  申请人：ESSA Pharma, Inc.

  公开号：US20220218632A1

  公开（公告）日：2022-07-14

  The present disclosure generally relates to pharmaceutical compositions and combinations comprising an androgen receptor N-terminal domain inhibitor or an inhibitor and a second therapeutically active agent, such as an CDK4/6 inhibitor, a Pin1 inhibitor (inhibitor of peptidyl-prolyl cis/trans isomerases), or an antiandrogen. In particular, the present disclosure relates to pharmaceutical compositions and combinations useful for treatment of various cancers, for example breast cancer and prostate cancer. Further, the present disclosure relates administering an androgen receptor N-terminal domain inhibitor in combination with radiation therapy for treatment of various cancers.
• Discovery of cell-active phenyl-imidazole Pin1 inhibitors by structure-guided fragment evolution
  作者：Andrew Potter、Victoria Oldfield、Claire Nunns、Christophe Fromont、Stuart Ray、Christopher J. Northfield、Christopher J. Bryant、Simon F. Scrace、David Robinson、Natalia Matossova、Lisa Baker、Pawel Dokurno、Allan E. Surgenor、Ben Davis、Christine M. Richardson、James B. Murray、Jonathan D. Moore

  DOI：10.1016/j.bmcl.2010.09.063

  日期：2010.11

  Pin1 is an emerging oncology target strongly implicated in Ras and ErbB2-mediated tumourigenesis. Pin1 isomerizes bonds linking phospho-serine/threonine moieties to proline enabling it to play a key role in proline-directed kinase signalling. Here we report a novel series of Pin1 inhibitors based on a phenyl imidazole acid core that contains sub-mu M inhibitors. Compounds have been identified that block prostate cancer cell growth under conditions where Pin1 is essential. (C) 2010 Elsevier Ltd. All rights reserved.
• Three substituted imidazole dicarboxylate-based metal(II) supramolecules for proton conduction
  作者：Zhi-Qiang Shi、Ning-Ning Ji、Wan-Yao Chen、Gang Li

  DOI：10.1016/j.jssc.2019.121129

  日期：2020.2

  To seek new types of proton conductive materials, we have successfully synthesized three novel hydrogen-bonded supramolecular complexes, [M(m-FPhH2IDC)2(H2O)2]·4H2O (M = Cd (1); Co (2)) (m-FPhH3IDC = 2-(m-fluoro)phenyl-4,5-imidazole dicarboxylic acid), and [Mn(m-FPhH2IDC)2(2,2′-bipy)]·H2O (3) (2,2′-bipy = 2,2′-bipyridine) under hydro(solvo)thermal conditions. After analyzing crystal structures and

  为了寻求新型的质子导电材料，我们已经成功地合成了三种新型的氢键超分子配合物[M（m -FPhH 2 IDC）2（H 2 O）2 ]·4H 2 O（M = Cd（1）;）。 Co（2））（m -FPhH 3 IDC = 2-（m-氟）苯基-4,5-咪唑二羧酸）和[Mn（m -FPhH 2 IDC）2（2,2'-bipy）] ·水2 O（3）（2,2'-bipy = 2,2'-bipyridine）在水（溶剂）热条件下。分析晶体结构和验证的热，水和化学稳定性后1 - 3，的质子传导率1 - 3中的水蒸汽已被测定，结果表明，它们的质子电导率随着温度和相对湿度（RH）相应增加。在98％RH和100℃，的质子传导率1 - 3达到2.77×10的最高值-4，3.42×10 -5和4.61×10 -5 小号厘米-1， 分别。通过PXRD确定和活化能计算的质子转移机制，1 - 3已经被提出。我们的研究表明