benzoic acid dibenzyl phosohate | 287963-50-2

• 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: benzoic acid dibenzyl phosohate
• 英文别名: 4-[[bis(phenylmethoxy)phosphinyl]oxy]benzoic acid；2.4-(bis(benzyloxy)phosphoryloxy)benzoic acid；4-(bis(benzyloxy)phosphoryloxy)benzoic acid；4-bis(phenylmethoxy)phosphoryloxybenzoic acid
• CAS: 287963-50-2
• 化学式: C₂₁H₁₉O₆P
• 分子量: 398.352
• InChiKey: LRUXCPWYTDODTR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  28
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  82.1
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  benzoic acid dibenzyl phosohate 在 sodium hydride 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 Phosphoric acid dibenzyl ester 4-(2-(4-methoxy-phenyl)-5-{[(naphthalen-1-ylmethyl)-carbamoyl]-methyl}-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-ylcarbamoyl)-phenyl ester
  参考文献：
  名称：

  Discovery of Thioazepinone Ligands for Src SH2: From Non-specific to Specific Binding

  摘要：

  The structure-based design and synthesis of new thioazepinones as ligands for Src SH2 protein is presented. From benzothioazepinones, ligands with somewhat unspecific binding properties, simpler thioazepinones were designed, the best ones demonstrated nanomolar affinity for Src SH2. A few of these new ligands were crystallized with the protein and demonstrated a specific binding mode with the protein. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00386-9
• 作为产物：
  描述：

  dibenzyl (4-formylphenyl) phosphate 在 potassium permanganate 、 盐酸 、 sodium hydrogensulfite 作用下， 以 盐酸 、 水 、 丙酮 为溶剂， 反应 1.5h， 以90%的产率得到benzoic acid dibenzyl phosohate
  参考文献：
  名称：

  PYRROLOTRIAZINE ANILINE PRODRUG COMPOUNDS USEFUL AS KINASE INHIBITORS

  摘要：

  具有化学式（I）的化合物，包括其药学上可接受的盐，其中X1、X2或X3中至少有一个是氢，其余的X1、X2或X3是氢，这些化合物可用作激酶抑制剂，其中R1、R2、R3、R4、R5、R6、A1、A2和m如本文所述。

  公开号：

  US20070213300A1

文献信息

• ANTIMICROBIAL OXAZOLIDINONE PRODRUGS
  申请人：Macielag Mark J.

  公开号：US20080027053A1

  公开（公告）日：2008-01-31

  This invention includes oxazolidinone prodrug compounds of Formula (I) and Formula (II) as defined herein. The prodrugs are convertible by natural biological processes into an active ingredient possessed of antimicrobial properties useful in treating bacterial infections in mammals.

  这项发明包括本文所定义的Formula (I)和Formula (II)的噁唑烷酮前药化合物。这些前药可以通过自然生物过程转化为一种具有抗微生物特性的活性成分，可用于治疗哺乳动物体内的细菌感染。
• [EN] ALLOSTERIC MODULATORS OF FACTOR XIa AS ANTICOAGULANT AGENTS<br/>[FR] MODULATEURS ALLOSTÉRIQUES DE FACTEUR XIA EN TANT QU'AGENTS ANTICOAGULANTS
  申请人：UNIV VIRGINIA COMMONWEALTH

  公开号：WO2014075045A1

  公开（公告）日：2014-05-15

  Compounds which allosterically modulate and/or inhibit factor XIa activity are provided, as are methods of their use. These compounds include i) sulfated gallolyl glucosides, ii) sulfated quinazolinones, and iii) sulfated inositol analogs. The compounds used as anticoagulant agents.

  提供了能够以别构调节和/或抑制XIa因子活性的化合物，以及它们的使用方法。这些化合物包括i) 硫酸酯化没食子醇葡萄糖苷，ii) 硫酸酯化喹唑啉酮，和iii) 硫酸酯化肌醇类似物。这些化合物被用作抗凝剂。
• Pyrrolotriazine aniline prodrug compounds useful as kinase inhibitors
  申请人：Bristol-Myers Squibb Company

  公开号：US07572795B2

  公开（公告）日：2009-08-11

  Compounds having the Formula (I), including pharmaceutically acceptable salts thereof, wherein at least one of X1, X2 or X3 is and any remaining X1, X2 or X3 is hydrogen, which are useful as kinase inhibitors, wherein R1, R2, R3, R4, R5, R6, A1, A2 and m are as described herein.

  具有公式(I)的化合物，包括其药学上可接受的盐，其中X1、X2或X3中至少一个是氮，其余的X1、X2或X3为氢，这些化合物可用作激酶抑制剂，其中R1、R2、R3、R4、R5、R6、A1、A2和m如此描述。
• Discovery of highly potent Src SH2 binders: Structure–activity studies and X-ray structures
  作者：Pierre Deprez、Isabelle Baholet、Stéphane Burlet、Gudrun Lange、Remi Amengual、Bernard Schoot、Annie Vermond、Eliane Mandine、Dominique Lesuisse

  DOI：10.1016/s0960-894x(02)00139-7

  日期：2002.5

  Optimization of the hydrophobic moiety of caprolactam/thiazepinone based compounds led to the identification of potent Src SH2 binders in two different series incorporating a phosphotyrosine group (RU 81843) or a phosphobenzoic group (RU 79181). The X-ray co-structures with the Src SH2 domain revealed different binding modes for RU 81843 and RU 79181, and an excellent fit between RU81843 and the Src SH2 protein thus explaining its high potency (9 nM, 15-fold more potent than pYEE1 reference peptide). (C) 2002 Elsevier Science Ltd. All rights reserved.
• Helical peptide–polyamine and –polyether conjugates as synthetic ionophores
  作者：Monica Benincasa、Marco Francescon、Massimo Fregonese、Renato Gennaro、Paolo Pengo、Paola Rossi、Paolo Scrimin、Paolo Tecilla

  DOI：10.1016/j.bmc.2015.10.034

  日期：2015.12

  Two new synthetic ionophores in which the hydrophobic portion is represented by a short helical Aib-peptide (Aib = alpha-amino-isobutyric acid) and the hydrophilic one is a poly-amino (1a) or a polyether (1b) chain have been prepared. The two conjugates show a high ionophoric activity in phospholipid membranes being able to efficiently dissipate a pH gradient and, in the case of 1b, to transport Na+ across the membrane. Bioactivity evaluation of the two conjugates shows that 1a has a moderate antimicrobial activity against a broad spectrum of microorganisms and it is able to permeabilize the inner and the outer membrane of Escherichia coli cells. (C) 2015 Elsevier Ltd. All rights reserved.