4-(diethyoxyphosphorylmethyl)benzoic acid methyl ester | 14295-52-4

• 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-(diethyoxyphosphorylmethyl)benzoic acid methyl ester
• 英文别名: diethyl (4-carbomethoxy)benzylphosphonate；methyl 4-[(diethoxyphosphinyl)methyl]benzoate；Methyl 4-(diethoxyphosphorylmethyl)benzoate
• CAS: 14295-52-4
• 化学式: C₁₃H₁₉O₅P
• 分子量: 286.265
• InChiKey: YTYPSGYDIRZUOQ-UHFFFAOYSA-N

物化性质

• 沸点：
  137-138.5 °C(Press: 0.15 Torr)
• 密度：
  1.1751 g/cm3

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  19
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  61.8
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 储存条件：
  室温

反应信息

• 作为反应物：
  描述：

  4-(diethyoxyphosphorylmethyl)benzoic acid methyl ester 在 盐酸 作用下， 生成 (4-carboxyphenyl)methylphosphonic acid
  参考文献：
  名称：

  Antibody-catalyzed double stereoselection in fluorinated materials

  摘要：

  DOI：

  10.1021/ja00022a083
• 作为产物：
  描述：

  对甲基苯甲酸甲酯 在 N-溴代丁二酰亚胺(NBS) 、 过氧化苯甲酰 作用下， 以 四氯化碳 为溶剂， 反应 10.0h， 生成 4-(diethyoxyphosphorylmethyl)benzoic acid methyl ester
  参考文献：
  名称：

  二茂铁或正丁基咔唑药理剂诱导急性早幼粒细胞白血病细胞分化后凋亡的类维生素A的设计和立体选择性合成

  摘要：

  新的二茂铁和N-烷基咔唑类视黄醇的设计和立体选择性合成得到了良好的收率。许多这些合成的配体，特别是2，3，和11时，发现表现出高RARα活化的潜力，并有效地诱导后分化的细胞凋亡在NB4急性早幼粒细胞白血病（APL）单元。增加咔唑类胡萝卜素杂环上连接的侧链的长度，为改变化合物的分解代谢和微调配体的凋亡诱导潜力创造了新的机会。在咔唑系列新类视黄醇中，N-丁基咔唑类似物11的活性最大。在所有测定中（即RARα激活，分化诱导和凋亡诱导）。对细胞凋亡机制的研究表明，在治疗的第6天，激活了胱天蛋白酶8和-9的启动子，然后有效裂解了胱天蛋白酶3。随后在NB4细胞中诱导半胱天冬酶级联反应引发了最终的白血病细胞死亡。所选择的配位体2，3，和11可以提供用于在威胁生命的ATRA综合征，阻力，从而能够常规使用的类视黄醇的高毒性的病例的治疗APL的替代选项。

  DOI：

  10.1002/cmdc.201100065

文献信息

• Npy antagonists, preparation and uses
  申请人：Botez Iuliana

  公开号：US20090233910A1

  公开（公告）日：2009-09-17

  The present invention concerns novel compounds, their preparation and their uses, therapeutic uses in particular. More specifically it concerns derivative compounds having at least two aromatic cycles, their preparation and their uses, in particular in the area of human or animal health. These compounds have an affinity for the biological receptors of neuropeptide Y, NPY, present in the central and peripheral nervous systems. The compounds of the invention are preferably NPY antagonists, and more particularly antagonists of sub-type NPY Y1, and can therefore be used for the therapeutic or prophylactic treatment of any disorder involving NPY. The present invention also concerns pharmaceutical compositions containing said compounds, their preparation and their uses, as well as treatment methods using said compounds.

  本发明涉及新颖化合物，它们的制备和用途，特别是在治疗方面的用途。更具体地说，它涉及至少具有两个芳香环的衍生化合物，它们的制备和用途，特别是在人类或动物健康领域。这些化合物对存在于中枢和外周神经系统中的神经肽Y（NPY）的生物受体具有亲和力。本发明的化合物优选为NPY拮抗剂，更具体地说是NPY Y1亚型的拮抗剂，因此可用于治疗或预防涉及NPY的任何疾病。本发明还涉及含有所述化合物的药物组合物，其制备和用途，以及使用所述化合物的治疗方法。
• Investigating the Binding Mode of Reversible LSD1 Inhibitors Derived from Stilbene Derivatives by 3D-QSAR, Molecular Docking, and Molecular Dynamics Simulation
  作者：Yongtao Xu、Zihao He、Min Yang、Yunlong Gao、Linfeng Jin、Meiting Wang、Yichao Zheng、Xiaoyuan Lu、Songjie Zhang、Chang Wang、Zongya Zhao、Junqiang Zhao、Qinghe Gao、Yingchao Duan

  DOI：10.3390/molecules24244479

  日期：——

  Overexpression of lysine specific demethylase 1 (LSD1) has been found in many cancers. New anticancer drugs targeting LSD1 have been designed. The research on irreversible LSD1 inhibitors has entered the clinical stage, while the research on reversible LSD1 inhibitors has progressed slowly so far. In this study, 41 stilbene derivatives were studied as reversible inhibitors by three-dimensional quantitative structure–activity

  在许多癌症中都发现了赖氨酸特异性脱甲基酶 1 (LSD1) 的过度表达。已经设计出针对 LSD1 的新型抗癌药物。不可逆LSD1抑制剂的研究已进入临床阶段，而可逆LSD1抑制剂的研究至今进展缓慢。在这项研究中，通过三维定量构效关系 (3D-QSAR) 研究了 41 种二苯乙烯衍生物作为可逆抑制剂。比较分子场分析（CoMFA q2 = 0.623, r2 = 0.987, rpred2 = 0.857）和比较分子相似性指数分析（CoMSIA q2 = 0.728, r2 = 0.960, rpred2 = 0.899）用于建立模型，结构-活性等高线图解释了化合物的关系。结合位点由两种不同的软件预测，并进一步探索了化合物的结合模式。发现一系列关键氨基酸 Val288、Ser289、Gly314、Thr624、Lys661 在化合物的活性中起关键作用。对具有不同活性的化合物 04、17、21 和
• [EN] IMIDAZO [2, 1-F] [1, 2, 4] TRIAZIN-4-AMINE DERIVATIVES AS TLR7 AGONIST<br/>[FR] DÉRIVÉS D'IMIDAZO[2,1-F] [1, 2, 4] TRIAZIN-4-AMINE UTILISÉS EN TANT QU'AGONISTES DE TLR7
  申请人：BEIGENE LTD

  公开号：WO2020160711A1

  公开（公告）日：2020-08-13

  Disclosed herein is an imidazo [2, 1-f] [1, 2, 4] triazin-4-amine derivative or a stereoisomer thereof, or a pharmaceutically acceptable salt thereof useful as a TLR7 agonist, and a pharmaceutical composition comprising the same. Also disclosed herein is a method of treating cancer using the imidazo [2, 1-f] [1, 2, 4] triazin-4-amine derivative or a stereoisomer thereof, or a pharmaceutically acceptable salt thereof as TLR7 agonist.

  披露的是一种咪唑[2,1-f][1,2,4]三嗪-4-胺衍生物或其立体异构体，或其药用可接受盐，用作TLR7激动剂，以及包含该化合物的药物组合物。还披露了一种使用咪唑[2,1-f][1,2,4]三嗪-4-胺衍生物或其立体异构体，或其药用可接受盐作为TLR7激动剂来治疗癌症的方法。
• Antimicrobial Lexitropsins Containing Amide, Amidine, and Alkene Linking Groups
  作者：Nahoum G. Anthony、David Breen、Joanna Clarke、Gavin Donoghue、Allan J. Drummond、Elizabeth M. Ellis、Curtis G. Gemmell、Jean-Jacques Helesbeux、Iain S. Hunter、Abedawn I. Khalaf、Simon P. Mackay、John A. Parkinson、Colin J. Suckling、Roger D. Waigh

  DOI：10.1021/jm070831g

  日期：2007.11.1

  -resistant strains, in the range of 0.1-5 microg mL-1, which is comparable to many established antibacterial agents. Antifungal activity was also found in the range of 20-50 microg mL-1 MIC against Aspergillus niger and Candida albicans, again comparable with established antifungal drugs. A quinoline derivative was found to protect mice against S. aureus infection for a period of up to six days after a single

  描述了80种与二霉素和噻唑类相关的短小沟结合剂的合成和性能。化合物的设计主要基于小沟结合剂和DNA之间的疏水相互作用而增加的亲和力。疏水性芳族头基（包括喹啉基和苯甲酰基衍生物）的引入以及烯烃作为连接剂的引入，导致几种具有MIC的金黄色葡萄球菌的强活性抗菌化合物（对甲氧西林敏感和耐药的菌株）范围为0.1-5 microg mL -1，与许多已建立的抗菌剂相当。还发现针对黑曲霉和白色念珠菌的抗真菌活性为20-50微克mL-1 MIC，再次与已确立的抗真菌药物相当。
• Cyclic amine compounds as CCR5 antagonists
  申请人：Takeda Chemical Industries, Ltd.

  公开号：US06562978B1

  公开（公告）日：2003-05-13

  A compound of formula (I) (wherein R1 is a hydrogen atom, a hydrocarbon group which may be substituted, a non-aromatic heterocyclic group which may be substituted, R2 is a hydrocarbon group which may be substituted, a non-aromatic heterocyclic group which may be substituted, or R1 and R2 may combine to each other together with A to form a heterocyclic group which may be substituted; A is N or N+—R5.Y−(R5 is a hydrocarbon group; Y− is a counter anion); R3 is a cyclic hydrocarbon group which may be substituted or a heterocyclic group which may be substituted; n is 0 or 1; R4 is a hydrogen atom, a hydrocarbon group which may be substituted, a heterocyclic group which may be substituted, an alkoxy group which may be substituted, an aryloxy group which may be substituted, or an amino group which may be substituted, E is a divalent aliphatic hydrocarbon group which may be substituted by group(s) other than oxo; G1 is a bond, CO or SO2; G2 is CO, SO2, NHCO, CONH or OCO; J is methine or a nitrogen atom; and each of Q and R is a bond or a divalent C1-3 aliphatic hydrocarbon which may be substituted; provided that J is methine when G2 is OCO, that one of Q and R is not a bond when the other is a bond and that each of Q and R is not substituted by oxo group(s) when G1 is a bond) or a salt thereof has a potent CCR5 antagonistic activity and can be advantageously used for the treatment or prevention of infectious disease of various HIV in human (e.g. AIDS).

  式（I）的化合物（其中R1是氢原子，可能被取代的碳氢基团，可能被取代的非芳香杂环基团，R2是可能被取代的碳氢基团，可能被取代的非芳香杂环基团，或R1和R2可以彼此结合与A一起形成可能被取代的杂环基团；A是N或N+—R5.Y−（R5是碳氢基团；Y−是一个对离子）；R3是可能被取代的环烃基团或可能被取代的杂环基团；n为0或1；R4是氢原子，可能被取代的碳氢基团，可能被取代的杂环基团，可能被取代的烷氧基团，可能被取代的芳基氧基团，或可能被取代的氨基团；E是可能被除氧以外的基团取代的二价脂肪族碳氢基团；G1是键，CO或SO2；G2是CO，SO2，NHCO，CONH或OCO；J是亚甲基或氮原子；Q和R中的每一个是键或可能被取代的二价C1-3脂肪族碳氢基团；条件是当G2为OCO时J为亚甲基，当另一个为键时Q和R中的一个不是键，当G1为键时Q和R中的每一个都不被氧基取代）或其盐具有强大的CCR5拮抗活性，并可优势用于治疗或预防人类体内各种HIV引起的传染病（例如艾滋病）。