3,4-bis(tert-butylamino)cyclobut-3-ene-1,2-dione | 21647-16-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3,4-bis(tert-butylamino)cyclobut-3-ene-1,2-dione
• 英文别名: 3,4-Bis(t-butylamino)-3-cyclobuten-1,2-dion
• CAS: 21647-16-5
• 化学式: C₁₂H₂₀N₂O₂
• 分子量: 224.303
• InChiKey: ITNLSWLRFRBZTB-UHFFFAOYSA-N

物化性质

• 熔点：
  307 °C
• 沸点：
  302.9±52.0 °C(Predicted)
• 密度：
  1.06±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  58.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  溴苯 、 3,4-bis(tert-butylamino)cyclobut-3-ene-1,2-dione 在 copper(l) iodide 、 potassium carbonate 、 L-脯氨酸 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 以96%的产率得到3-(N-tert-butyl-N-phenylamino)-4-(tert-butylamino)cyclobut-3-ene-1,2-dione
  参考文献：
  名称：

  10.1021/jo0703931

  摘要：

  DOI：

  10.1021/jo0703931
• 作为产物：
  描述：

  叔丁胺 、 方酸二乙酯 以 四氢呋喃 为溶剂， 生成 3,4-bis(tert-butylamino)cyclobut-3-ene-1,2-dione
  参考文献：
  名称：

  10.1021/jo0703931

  摘要：

  DOI：

  10.1021/jo0703931

文献信息

• Compounds Useful for Promoting Protein Degradation and Methods Using Same
  申请人：Yale University

  公开号：US20160022642A1

  公开（公告）日：2016-01-28

  The present description includes compounds that act as degraders of a target protein, wherein degradation is independent of the class of the target protein or its localization. In certain embodiments, the description includes a compound comprising a protein degradation moiety covalently bound to a linker, wherein the ClogP of the compound is equal to or higher than 1.5. The target protein contemplated within the description comprises an androgen receptor. Compounds of the present description may be used to treat disease states wherein protein degradation is a viable therapeutic approach, such as cancer or any sort of oxidative stress disease state.

  本描述包括作为目标蛋白质降解剂的化合物，其中降解与目标蛋白质的类别或其定位无关。在某些实施例中，描述包括一种化合物，其中蛋白质降解基团与连接剂共价结合，该化合物的ClogP等于或高于1.5。描述中考虑的目标蛋白质包括雄激素受体。本描述的化合物可用于治疗蛋白质降解是可行治疗方法的疾病状态，如癌症或任何一种氧化应激疾病状态。
• Compounds & Methods for the Enhanced Degradation of Targeted Proteins & Other Polypeptides by an E3 Ubiquitin Ligase
  申请人：YALE UNIVERSITY

  公开号：US20140356322A1

  公开（公告）日：2014-12-04

  The present invention relates to bifunctional compounds, which find utility as modulators of targeted ubiquitination, especially inhibitors of a variety of polypeptides and other proteins that are degraded and/or otherwise inhibited by bifunctional compounds of the present invention. In particular, the present invention is directed to compounds, which contain on one end a VHL ligand that binds to the ubiquitin ligase and on the other end a moiety that binds a target protein, such that the target protein is placed in proximity to the ubiquitin ligase to effect degradation (and inhibition) of that protein. The present invention exhibits a broad range of pharmacological activities associated with compounds of the present invention, consistent with the degradation/inhibition of targeted polypeptides.

  本发明涉及双功能化合物，其作为靶向泛素化的调节剂具有实用性，特别是作为本发明的双功能化合物对各种被降解和/或受到抑制的多肽和其他蛋白质的抑制剂。具体而言，本发明涉及含有一端结合泛素连接酶的VHL配体，另一端结合靶蛋白的基团的化合物，使得靶蛋白靠近泛素连接酶以促使该蛋白的降解（和抑制）。本发明展示了与本发明化合物相关的广泛的药理活性范围，与靶向多肽的降解/抑制一致。
• Compounds and methods for treating cancer
  申请人：YALE UNIVERSITY

  公开号：US10316037B1

  公开（公告）日：2019-06-11

  The present invention is directed to novel anticancer compounds which show excellent activity as anticancer agents. The present invention is also directed to pharmaceutical compositions based upon these compounds and methods of treating cancer, including drug resistant, multiple drug resistant, metastatic and recurrent cancer.

  本发明涉及新型抗癌化合物，表现出优异的抗癌活性。本发明还涉及基于这些化合物的药物组合物和治疗癌症的方法，包括对耐药性、多药耐药性、转移性和复发性癌症的治疗。
• MICROMOLECULAR COMPOUND SPECIFICALLYDEGRADING TAU PROTEIN, AND APPLICATION THEREOF
  申请人：Shanghai Qiangrui Biotech Co., Ltd.

  公开号：US20220001017A1

  公开（公告）日：2022-01-06

  The present disclosure discloses a micromolecular compound specifically degrading tau protein, and an application thereof. The chemical structure of the micromolecular compound specifically degrading tau protein is TBM-L-ULM or a pharmaceutically acceptable salt, enantiomer, stereoisomer, solvate, polymorph or N-oxide thereof, TBM being a tau protein-binding moiety, L being a linking group, and ULM being a ubiquitin ligase-binding moiety, the tau protein-binding moiety and the ubiquitin ligase-binding moiety being connected by means of the linking group. The micromolecular compound specifically degrading tau protein may increase tau protein degradation in a cell, thereby decreasing tau protein content.

  本公开揭示了一种特异性降解tau蛋白的微分子化合物及其应用。该特异性降解tau蛋白的微分子化合物的化学结构为TBM-L-ULM或其药学上可接受的盐、对映体、立体异构体、溶剂合物、多晶形或N-氧化物，其中TBM是tau蛋白结合基团，L是连接基团，ULM是泛素连接酶结合基团，tau蛋白结合基团和泛素连接酶结合基团通过连接基团连接。该特异性降解tau蛋白的微分子化合物可以增加细胞中tau蛋白的降解，从而降低tau蛋白含量。
• CHIMERIC SMALL MOLECULES FOR THE RECRUITMENT OF ANTIBODIES TO CANCER CELLS
  申请人：Spiegel David

  公开号：US20110201563A1

  公开（公告）日：2011-08-18

  The present invention relates to chimeric chemical compounds which are used to recruit antibodies to cancer cells, in particular, prostate cancer cells or metastasized prostate cancer cells. The compounds according to the present invention comprise an antibody binding terminus (ABT) moiety covalently bonded to a cell binding terminus (CBT) through a linker and optionally, a connector molecule.

  本发明涉及嵌合化学化合物，用于招募抗体到癌细胞，特别是前列腺癌细胞或转移的前列腺癌细胞。根据本发明的化合物包括通过连接物可选择地共价结合到细胞结合终端（CBT）的抗体结合终端（ABT）基团。