4-benzyl 1-tert-butyl 2-methylpiperazine-1,4-dicarboxylate | 128102-16-9

• 物质功能分类: 医药中间体 - 哌嗪类化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-benzyl 1-tert-butyl 2-methylpiperazine-1,4-dicarboxylate
• 英文别名: 4-O-benzyl 1-O-tert-butyl 2-methylpiperazine-1,4-dicarboxylate
• CAS: 128102-16-9
• 化学式: C₁₈H₂₆N₂O₄
• 分子量: 334.415
• InChiKey: KEFLVDKHKWYORF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  59.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为反应物：
  描述：

  4-benzyl 1-tert-butyl 2-methylpiperazine-1,4-dicarboxylate 在 钯 氢气 作用下， 以 甲醇 为溶剂， 反应 16.0h， 以to give the title product (2.8 g, yield 97%) as colorless oil的产率得到1-Boc-2-甲基哌嗪
  参考文献：
  名称：

  Dihydropyridophthalazinone inhibitors of poly(ADP-ribose)polymerase (PARP)

  摘要：

  本文提供了一种化合物，其结构如公式（I）和公式（II）所示：其中取代基Y、Z、A、B、R1、R2、R3、R4和R5如本文所定义。本文提供了一种poly（ADP-核糖）聚合酶活性的抑制剂。还描述了包括至少一种上述化合物的制药组合物，并使用上述化合物或制药组合物来治疗因PARP活性抑制而得到改善的疾病、障碍和病况。

  公开号：

  US08420650B2
• 作为产物：
  描述：

  二碳酸二叔丁酯 、 2-甲基哌嗪 、 氯甲酸苄酯 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 以72%的产率得到4-benzyl 1-tert-butyl 2-methylpiperazine-1,4-dicarboxylate
  参考文献：
  名称：

  [EN] METHODS OF USING DIHYDROPYRIDOPHTHALAZINONE INHIBITORS OF POLY (ADP-RIBOSE)POLYMERASE (PARP)
  [FR] MÉTHODES D'UTILISATION D'INHIBITEURS DIHYDROPYRIDOPHTHALAZINONIQUES DE LA POLY(ADP-RIBOSE) POLYMÉRASE (PARP)

  摘要：

  本文提供了治疗癌症的方法，包括联合给药拓扑异构酶抑制剂、替莫唑胺或铂类药物与式（I）或式（II）化合物的方法，其中取代基Y、Z、A、B、R1、R2、R3、R4和R5如本文所定义。

  公开号：

  WO2011130661A1

文献信息

• DIHYDROPYRIDOPHTHALAZINONE INHIBITORS OF POLY(ADP-RIBOSE)POLYMERASE (PARP)
  申请人：Wang Bing

  公开号：US20100035883A1

  公开（公告）日：2010-02-11

  A compound having the structure set forth in Formula (I) and Formula (II): wherein the substituents Y, Z, A, B, R 1 , R 2 , R 3 , R 4 and R 5 are as defined herein. Provided herein are inhibitors of poly(ADP-ribose)polymerase activity. Also described herein are pharmaceutical compositions that include at least one compound described herein and the use of a compound or pharmaceutical composition described herein to treat diseases, disorders and conditions that are ameliorated by the inhibition of PARP activity.

  具有以下结构的化合物：其中取代基Y、Z、A、B、R1、R2、R3、R4和R5如本处所定义。本文提供了聚(ADP核糖)聚合酶活性的抑制剂。本文还描述了包括至少一种本文描述的化合物的药物组合物，以及使用本文描述的化合物或药物组合物治疗通过抑制PARP活性而改善的疾病、疾病和症状。
• Process for the preparation of quinoline antibacterial compounds
  申请人：ABBOTT LABORATORIES

  公开号：EP0350950A1

  公开（公告）日：1990-01-17

  A process for preparing substituted 7-(piperazin-1-yl)-4-oxo-1,4-dihydro-3-quinoline carboxylic acid derivative antibacterial agents by reacting a carbamate protected piperazine derivative with a 7-halo-4-oxo-1,4-dihydro-quinoline carboxylic acid derivative.

  通过将羰酸酯保护的哌嗪衍生物与7-卤代-4-氧代-1,4-二氢喹啉羧酸衍生物反应，制备取代的7-(哌嗪-1-基)-4-氧代-1,4-二氢-3-喹啉羧酸衍生物抗菌剂的方法。
• COMPOUNDS AND METHODS
  申请人：Baloglu Erkan

  公开号：US20120289495A1

  公开（公告）日：2012-11-15

  Disclosed are compounds having the formula: wherein X 1 , X 2 , X 3 , R 1 , R 2 , Y, Q, X, B and L are as defined herein, and methods of making and using the same.

  本发明揭示了具有以下结构的化合物：其中X1、X2、X3、R1、R2、Y、Q、X、B和L的定义如本文所述，并且揭示了制备和使用这些化合物的方法。
• Oxadiazole HDAC inhibitors
  申请人：Baloglu Erkan

  公开号：US08981084B2

  公开（公告）日：2015-03-17

  Disclosed are compounds having the formula: wherein X1, X2, X3, R1, R2, Y, Q, X, B and L are as defined herein, and methods of making and using the same.

  本发明涉及具有以下式的化合物：其中X1，X2，X3，R1，R2，Y，Q，X，B和L的定义如本文所述，并且涉及制备和使用这些化合物的方法。
• Optimization of 5-substituted thiazolyl ureas and 6-substituted imidazopyridines as potential HIV-1 latency reversing agents
  作者：William Nguyen、Jonathan Jacobson、Kate E. Jarman、Timothy R. Blackmore、Helene Jousset Sabroux、Sharon R. Lewin、Damian F. Purcell、Brad E. Sleebs

  DOI：10.1016/j.ejmech.2020.112254

  日期：2020.6

  A persistent latent reservoir of virus in CD4(+) T cells is a major barrier to cure HIV. Activating viral transcription in latently infected cells using small molecules is one strategy being explored to eliminate latency. We previously described the use of a FlpIn.FM HEK293 cellular assay to identify and then optimize the 2-acylaminothiazole class to exhibit modest activation of HIV gene expression. Here, we implement two strategies to further improve the activation of viral gene expression and physicochemical properties of this class. Firstly, we explored rigidification of the central oxy-carbon linker with a variety of saturated heterocycles, and secondly, investigated bioisosteric replacement of the 2-acylaminothiazole moiety. The optimization process afforded lead compounds (74 and 91) from the 2-piperazinyl thiazolyl urea and the imidazopyridine class. The lead compounds from each class demonstrate potent activation of HIV gene expression in the FlpIn.FM HEK293 cellular assay (both with LTR EC(50)s of 80 nM) and in the Jurkat Latency 10.6 cell model (LTR EC50 220 and 320 nM respectively), but consequently activate gene expression non-specifically in the FlpIn.FM HEK293 cellular assay (CMV EC50 70 and 270 nM respectively) manifesting in cellular cytotoxicity. The lead compounds have potential for further development as novel latency reversing agents. (C) 2020 Elsevier Masson SAS. All rights reserved.