2,4-Diamino-5-(3,5-dimethoxy-4-methylbenzyl)pyrimidin | 49845-48-9

• 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: 2,4-Diamino-5-(3,5-dimethoxy-4-methylbenzyl)pyrimidin
• 英文别名: 5-(3,5-dimethoxy-4-methyl-benzyl)-pyrimidine-2,4-diamine；2,4-diamino-5-(3,5-dimethoxy-4-methylbenzyl)-pyrimidine；5-[(3,5-Dimethoxy-4-methylphenyl)methyl]pyrimidine-2,4-diamine
• CAS: 49845-48-9
• 化学式: C₁₄H₁₈N₄O₂
• 分子量: 274.323
• InChiKey: AXLRMDRWQOKEIY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  96.3
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  (Z)-3-anilino-2-[(3,5-dimethoxy-4-methylphenyl)methyl]prop-2-enenitrile 、 胍 以93%的产率得到
  参考文献：
  名称：

  ROTH, B.;AIG, E.;RAUCKMAN, B. S.;STRELITZ, J. Z.;PHILLIPS, A. P.;FERONE, +, J. MED. CHEM., 1981, 24, N 8, 933-941

  摘要：

  DOI：

文献信息

• BIOORTHOGONAL CHEMICAL INDUCERS OF REVERSIBLE DIMERIZATION FOR CONTROL OF PROTEIN FUNCTION IN CELLS
  申请人：MAX-PLANCK-GESELLSCHAFT ZUR FÖRDERUNG DER WISSENSCHAFTEN E.V.

  公开号：US20150168420A1

  公开（公告）日：2015-06-18

  The present application refers to bioorthogonal chemical inducers of reversible dimerization for control of protein interactions in cells. A compound, a test system, methods and uses are disclosed how the invention can be applied in the investigation of intracellular protein interactions. The system is composed of a compound of the general formula (I) as the dimerizer, displaying a high affinity binding to FKBP(F36V) mutant and eDHFR, respectively. The system is reversible on addition of TMP.

  本申请涉及用于控制细胞内蛋白相互作用的生物正交化学诱导剂的可逆二聚体化。本发明公开了一种化合物、测试系统、方法和用途，可以在细胞内蛋白质相互作用的研究中应用本发明。该系统由一般式（I）的化合物作为二聚体化剂组成，分别显示对FKBP（F36V）突变体和eDHFR具有高亲和力结合。该系统在添加TMP后是可逆的。
• SPECIFIC INHIBITION OF DIHYDROFOLATE REDUCTASE AND COMPOUNDS THEREFOR
  申请人：CHIRON CORPORATION

  公开号：EP0639075A1

  公开（公告）日：1995-02-22
• EP0639075A4
  申请人：——

  公开号：EP0639075A4

  公开（公告）日：1993-09-29
• Orthogonal chemical inducer of dimerization
  申请人：Cornish Virginia W.

  公开号：US20090162858A1

  公开（公告）日：2009-06-25

  A method for identifying a molecule as being able to bind a protein target in a cell, comprising (a) covalently bonding the molecule to trimethoprim (TMP) to form a screening molecule, (b) introducing the screening molecule into the cell which (A) expresses (i) a first fusion protein comprising a binding domain capable of binding TMP, and (ii) a second fusion protein comprising the protein target, and (B) comprises a reporter gene, wherein one of the fusion proteins comprises a DNA-binding domain and the other fusion protein comprises a transcription activation domain and wherein expression of the reporter gene is conditioned on the proximity of the DNA-binding domain to the transcription activation domain; and (c) determining whether the screening molecule binds to the first fusion protein and to the second fusion protein by determining whether the cell expresses the reporter gene, wherein expression of the reporter gene indicates that the molecule binds the protein target and wherein lack of expression of the reporter gene indicates that the molecule does not bind the protein target.
• RADIOTRACER DERIVATIVES OF TRIMETHOPRIM FOR DIAGNOSITC IMAGING
  申请人：The Trustees of The University of Pennsylvania

  公开号：US20180104365A1

  公开（公告）日：2018-04-19

  The present invention provides radiolabeled trimethoprim which are useful in imaging tests such as PET scans. The compounds show robust bacterial uptake in vitro and identify infections from inflammation or tumor when administered to a subject. The compounds show rapid and sensitive detection of Ec DHFR containing tumors from control tumors and background tissue. In one aspect, a compound having the structure of formula (I) is provided or a pharmaceutically acceptable salt or prodrug thereof, wherein R is defined herein. Also provided are compositions containing these compounds, positron emission tomography reporter probe comprising these compounds, and methods of imaging a bacterial infection, tracking or monitoring bacteria, distinguishing a bacterial infection from inflammation or tumor, monitoring genetically fused protein expression, and monitoring genetically engineered cells in clinical scenarios such as immunotherapy for cancer treatment.