N-methyl piperazine phenyl ester | 856187-95-6

• 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
• 英文名称: N-methyl piperazine phenyl ester
• 英文别名: N-methyl piperazine acetic acid phenyl ester；Phenyl 2-(4-methylpiperazin-1-yl)acetate
• CAS: 856187-95-6
• 化学式: C₁₃H₁₈N₂O₂
• 分子量: 234.298
• InChiKey: XGXQUUCUFKHXSP-UHFFFAOYSA-N

物化性质

• 沸点：
  347.2±27.0 °C(Predicted)
• 密度：
  1.106±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  32.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-methyl piperazine phenyl ester 、 三甲基硅咪唑 在 sodium phenoxide 作用下， 以 四氢呋喃 为溶剂， 反应 0.33h， 生成 imidazolide
  参考文献：
  名称：

  Active esters of N-substituted piperazine acetic acids, including isotopically enriched versions thereof

  摘要：

  在某些实施例中，这项发明涉及N-取代哌嗪乙酸的活性酯，包括其同位素富集版本。在某些实施例中，这项发明涉及制备N-取代哌嗪乙酸活性酯的方法，包括其同位素富集版本。

  公开号：

  US20050148771A1
• 作为产物：
  描述：

  苯酚 在 N,N-二异丙基乙胺 作用下， 以 乙酸乙酯 为溶剂， 生成 N-methyl piperazine phenyl ester
  参考文献：
  名称：

  Docking Studies, Synthesis, SAR and Anti-TB Activity of Glycinamido Analogues

  摘要：

  Mycolic acid is a crucial component of the Mycobacterium tuberculosis cell wall and mycolic acid methyltransferases (MAMTs) are essential for mycolic acids to mature. In the present study, an inhouse library of 330 ligands was designed taking glycinamido moiety as scaffold. Virtual screening was carried out with this library of compounds against MmaA1 as the target protein. About 55 hits were identified through docking, ADMET studies and these molecules were synthesized by the Schotten-Baumann reaction followed by a nucleophilic substitution reaction. All the compounds were subjected to in vitro anti-Tb screening by microplate alamar blue assay (MABA). The Mdb1, Mdb4 & Meb1 exhibited excellent activity against M. tuberculosis H37Rv bacilli strain with an MIC of 1.56 µg/mL. The SAR studies shows that the aryl ring attached directly to the nitrogen atom as present in 2(-N-substituted glycinamido) derivatives is essential for the compound to exhibit potent anti-TB activity.

  DOI：

  10.14233/ajchem.2024.30798

文献信息

• Isotopically enriched N-substituted piperazine acetic acids and methods for the preparation thereof
  申请人：Dey Subhakar

  公开号：US20050148774A1

  公开（公告）日：2005-07-07

  In some embodiments, this invention pertains to isotopically enriched N-substituted piperazine acetic acids. In some embodiments, this invention pertains to methods for the preparation of isotopically enriched N-substituted piperazine acetic acids.

  在某些实施例中，这项发明涉及同位素富集的N-取代哌嗪乙酸。在某些实施例中，这项发明涉及同位素富集的N-取代哌嗪乙酸的制备方法。
• Isotopically enriched N-substituted piperazines and methods for the preparation thereof
  申请人：Pappin J.C. Darryl

  公开号：US20050148773A1

  公开（公告）日：2005-07-07

  In some embodiments, this invention pertains to isotopically enriched N-substituted piperazines. In some embodiments, this invention pertains to methods for the preparation of isotopically enriched N-substituted piperazines.

  在某些实施例中，这项发明涉及同位素富集的N-取代哌嗪。在某些实施例中，这项发明涉及同位素富集的N-取代哌嗪的制备方法。
• [EN] PYRROLO [2, 3-B] PYRIDINES OR PYRROLO [2, 3-B] PYRAZINES AS HPK1 INHIBITOR AND THE USE THEREOF<br/>[FR] PYRROLO [2, 3-B] PYRIDINES OU PYRROLO [2, 3-B] PYRAZINES COMME INHIBITEUR DE HPK1 ET LEUR UTILISATION
  申请人：BEIGENE LTD

  公开号：WO2019238067A1

  公开（公告）日：2019-12-19

  Disclosed herein is a compound of Formula (AIII) or (III), or a stereoisomer thereof, or a pharmaceutically acceptable salt thereof, and pharmaceutical compositions comprising thereof. Also disclosed is a method of treating HPK1 related disorders or diseases by using the compound disclosed herein.

  本文披露了一种公式（AIII）或（III）的化合物，或其立体异构体，或其药用可接受的盐，以及包含该化合物的药物组合物。还披露了一种利用本文披露的化合物治疗HPK1相关疾病或疾病的方法。