3-(对氯苯基)-2-甲氧基羰基戊二酸二甲酯 | 137310-14-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 3-(对氯苯基)-2-甲氧基羰基戊二酸二甲酯
• 英文名称: dimethyl 3-(p-chlorophenyl)-2-methoxycarbonylglutarate
• 英文别名: trimethyl 2-(4-chlorophenyl)propane-1,1,3-tricarboxylate
• CAS: 137310-14-6
• 化学式: C₁₅H₁₇ClO₆
• 分子量: 328.749
• InChiKey: XXIPMRGIDAYJDA-UHFFFAOYSA-N

物化性质

• 沸点：
  392.4±37.0 °C(Predicted)
• 密度：
  1.257±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  22
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  78.9
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-(对氯苯基)-2-甲氧基羰基戊二酸二甲酯 在 sodium chloride 作用下， 以 水 、 二甲基亚砜 为溶剂， 生成 (S)-3-(4-chlorophenyl)-glutaric acid monomethyl ester
  参考文献：
  名称：

  Chemoenzymatic synthesis of both enantiomers of baclofen

  摘要：

  Both enantiomers of baclofen have been synthesized in five steps from 4-chlorocinnamic acid. The key step is the highly stereoselective enzymatic hydrolysis of dimethyl 3-(4-chlorophenyl)glutarate by chymotrypsin.

  DOI：

  10.1016/s0040-4039(00)92140-3
• 作为产物：
  描述：

  对氯肉桂酸 在 甲醇 、 Dowex-WX₄ 、 sodium 作用下， 以 四氢呋喃 为溶剂， 反应 1.5h， 生成 3-(对氯苯基)-2-甲氧基羰基戊二酸二甲酯
  参考文献：
  名称：

  Chemoenzymatic enantioselective synthesis of baclofen

  摘要：

  我们报告了基于含有一个非手性中心的化合物中对映异构酯基团之间的区别，实现巴氯芬的两种不同的化学酶选择性合成方法。在第一种方法中，关键步骤是在水介质中由胰蛋白酶高度立体选择性地水解二甲基3-(4-氯苯基)戊二酸酯。在第二种方法中，关键步骤是在有机介质中，通过酶催化的方式，乙酸酐存在下，利用脂肪酶对2-(4-氯苯基)-1,3-丙二醇进行酯化。

  DOI：

  10.1139/v94-294

文献信息

• [EN] CHEMICAL COMPOUNDS AS ATF4 PATHWAY INHIBITORS<br/>[FR] COMPOSÉS CHIMIQUES UTILISÉS COMME INHIBITEURS DE LA VOIE ATF4
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2018225093A1

  公开（公告）日：2018-12-13

  The invention is directed to substituted bridged cycloalkane derivatives. Specifically, the invention is directed to compounds according to Formula (IIIQ): wherein X6', a, b, C8', D8', L82', L83', R81', R82', R83', R84', R85', R86', z82', z84', z85', and z86' are as defined herein; or salts thereof. The compounds of the invention are inhibitors of the ATF4 pathway. Accordingly, invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting the ATF4 pathway and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  这项发明涉及取代的桥环脂环烷衍生物。具体而言，该发明涉及符合以下式（IIIQ）的化合物：其中X6'，a，b，C8'，D8'，L82'，L83'，R81'，R82'，R83'，R84'，R85'，R86'，z82'，z84'，z85'和z86'如本文所定义；或其盐。该发明的化合物是ATF4途径的抑制剂。因此，该发明进一步涉及包括该发明化合物的药物组合物。该发明还进一步涉及使用该发明化合物或包括该发明化合物的药物组合物抑制ATF4途径和治疗相关疾病的方法。
• Chirality Holds the Key for Potent Inhibition of the Botulinum Neurotoxin Serotype A Protease
  作者：G. Neil Stowe、Peter Šilhár、Mark S. Hixon、Nicholas R. Silvaggi、Karen N. Allen、Scott T. Moe、Alan R. Jacobson、Joseph T. Barbieri、Kim D. Janda

  DOI：10.1021/ol902820z

  日期：2010.2.19

  Botulinum neurotoxin serotype A (BoNT/A) is the most toxic protein known to man and also a bioterrorism agent. As defined by our previous research targeting the etiological agent responsible for BoNT/A intoxication, a protease, we now report on the asymmetric synthesis of four new BoNT/A inhibitors; the most potent of this series is roughly 2-fold more active than the best small molecule inhibitor currently known.
• Chenevert Robert, Desjardins Michel, Can. J. Chem, 72 (1994) N 11, S 2312-2317
  作者：Chenevert Robert, Desjardins Michel

  DOI：——

  日期：——
• Chemical Compounds as ATF-4 Pathway Inhibitors
  申请人：GlaxoSmithKline Intellectual Property Development Limited

  公开号：US20210093619A1

  公开（公告）日：2021-04-01

  The invention is directed to substituted bridged cycloalkane derivatives. Specifically, the invention is directed to compounds according to Formula IIIQ: wherein X 6′ , a, b, C 8′ , D 8′ , L 82′ , L 83′ , R 81′ , R 82′ , R 83′ , R 84′ , R 85′ , R 86′ , z 82′ , z 84′ , z 85′ , and z 86′ are as defined herein; or salts thereof. The compounds of the invention are inhibitors of the ATF4 pathway. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting the ATF4 pathway and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.