phenyl S-pivaloyl-2-thioethyl phosphorochloridate | 952513-67-6

• 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: phenyl S-pivaloyl-2-thioethyl phosphorochloridate
• 英文别名: S-(2-(((RS)-chloro(phenoxy)phosphoryl)oxy)ethyl) 2,2-dimethylpropanethioate；2,2-dimethylthiopropionic acid S-[(chloro)(phenoxy)phosphoryloxy]ethyl ester；(phenyl-S-(2-hydroxyethyl)-thiopivaloate)-monochlorophosphate；S-[2-[chloro(phenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• CAS: 952513-67-6
• 化学式: C₁₃H₁₈ClO₄PS
• 分子量: 336.776
• InChiKey: KOUZUCHPDSMGNR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  20
• 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：
  77.9
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  司他夫定 、 phenyl S-pivaloyl-2-thioethyl phosphorochloridate 在 N-甲基咪唑 作用下， 以 四氢呋喃 为溶剂， 以80%的产率得到S-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
  参考文献：
  名称：

  New Series of Mixed Pronucleotides. Synthesis and Anti-HIV Activities of Mononucleoside Phenyl SATE Phosphotriesters

  摘要：

  The synthesis and anti-MN activities of phenyl S-pivaloyl-2-thioethyl (tBuSATE) phosphotriesters of AZT and d4T are reported. These compounds show similar activity compared to bis(tBuSATE) phosphotriesters and appear to be able to deliver the corresponding 5'-mononucleotides inside the cells.

  DOI：

  10.1080/15257779908041638
• 作为产物：
  描述：

  三甲基乙酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 生成 phenyl S-pivaloyl-2-thioethyl phosphorochloridate
  参考文献：
  名称：

  THIONUCLEOSIDE DERIVATIVE OR SALT THEREOF, AND PHARMACEUTICAL COMPOSITION

  摘要：

  揭示了一种化合物和药物组合物，对抗抗对吉西他滨产生耐药性的肿瘤表现出优异的药效。具体来说，提供了一种由通用式[1]表示的硫代核苷衍生物 （在公式中，R1代表可能被保护的羟基、可能被取代的C1-20烷氧基等；R2代表可能被取代的C1-20烷氧基、可能被取代的C3-8环烷氧基等；R3代表氢原子等）或其盐。此外，提供了含有这种硫代核苷衍生物或其盐的药物组合物。

  公开号：

  US20170233429A1

文献信息

• [EN] COMPOUNDS FOR INHIBITING WIP1, PRODRUGS AND COMPOSITIONS THEREOF, AND RELATED METHODS<br/>[FR] COMPOSÉS POUR INHIBER WIP1, PROMÉDICAMENTS ET COMPOSITIONS DE CEUX-CI, ET PROCÉDÉS APPARENTÉS
  申请人：US HEALTH

  公开号：WO2009029844A1

  公开（公告）日：2009-03-05

  The invention provides compounds useful in inhibiting the activity of a Wip1 protein in a cell as well as prodrugs thereof, related methods of use and compositions which include the aforesaid compounds and prodrugs thereof. The compounds comprise a ring structure having at least five functional groups bonded thereto, wherein each functional group is bonded to a different ring atom, and wherein the at least five functional groups comprise: (a) first (R1) and second (R3) moieties each comprising a phosphate group wherein these first and second moieties are separated by at least one ring atom; (b) first (R2) and second (R4) hydrophobic groups, wherein the first and second hydrophobic groups are separated by at least one ring atom, and wherein the first hydrophobic group is bonded to a ring atom located between the ring atoms to which the first (R1) and second (R2) moieties are bonded; and an amide or carboxylic acid (R5).

  该发明提供了一种在细胞中抑制Wip1蛋白活性的化合物，以及相关的前药、使用方法和包括上述化合物和前药的组合物。这些化合物包括至少有五个功能基团键合在一起的环结构，其中每个功能基团都与不同的环原子结合，至少五个功能基团包括：（a）第一（R1）和第二（R3）基团，每个基团包括一个磷酸基团，其中这些第一和第二基团至少被一个环原子分开；（b）第一（R2）和第二（R4）疏水基团，其中第一和第二疏水基团被至少一个环原子分开，并且第一疏水基团与位于第一（R1）和第二（R2）基团所键合的环原子之间的一个环原子结合；以及酰胺或羧酸（R5）。
• NUCLEOSIDES FOR SUPPRESSING OR REDUCING THE DEVELOPMENT OF RESISTANCE IN CYTOSTATIC THERAPY
  申请人：Fahrig Rudolf

  公开号：US20100227834A1

  公开（公告）日：2010-09-09

  The invention relates to special nucleosides, for example, a nucleoside of the formula I, wherein R 1 -R 5 are as described herein, and also to drugs which contain these nucleosides. Furthermore, the invention relates to the use of such nucleosides in a method for suppressing or reducing the formation of resistance in the case of cytostatic treatment of a cancer patient.

  该发明涉及特殊的核苷，例如，公式I所示的核苷，其中R1-R5如本文所述，并且涉及含有这些核苷的药物。此外，该发明涉及在癌症患者细胞毒治疗中抑制或减少耐药形成的方法中使用这种核苷。
• [EN] PHOSPHORODIAMIDATES AND OTHER PHOSPHORUS DERIVATIVES OF FINGOLIMOD AND RELATED S1 P RECEPTOR MODULATORS<br/>[FR] PHOSPHORODIAMIDATES ET AUTRES DÉRIVÉS DE PHOSPHORE DE FINGOLIMOD ET MODULATEURS DE RÉCEPTEUR S1 P ASSOCIÉS
  申请人：UNIV COLLEGE CARDIFF CONSULTANTS LTD

  公开号：WO2019064012A1

  公开（公告）日：2019-04-04

  Compounds of general formula (I): (Formula I)) wherein R1, Q, R3, R4, R5, R6, R7 and Ar1 are as defined herein are inhibitors of class I histone deacetylases and are of use in the treatment of lysosomal storage disorders, especially Niemann-Pick type C disease, as well as other lysosomal storage disorders, defective autophagy, accumulation of free cholesterol and mycobacterial diseases.

  通式（I）的化合物：（式I）其中R1、Q、R3、R4、R5、R6、R7和Ar1的定义如下，是类I组蛋白去乙酰化酶的抑制剂，可用于治疗溶酶体贮积症，特别是尼曼-匹克C型疾病，以及其他溶酶体贮积症、缺陷自噬、游离胆固醇积累和分枝杆菌病。
• COMPOUNDS FOR INHIBITING WIP1, PRODRUGS AND COMPOSITIONS THEREOF, AND RELATED METHODS
  申请人：Appella Ettore

  公开号：US20100256098A1

  公开（公告）日：2010-10-07

  The invention provides compounds useful in inhibiting the activity of a Wip1 protein in a cell as well as prodrugs thereof, related methods of use and compositions which include the aforesaid compounds and prodrugs thereof. The compounds comprise a ring structure having at least five functional groups bonded thereto, wherein each functional group is bonded to a different ring atom, and wherein the at least five functional groups comprise: (a) first (R 1 ) and second (R 3 ) moieties each comprising a phosphate group wherein these first and second moieties are separated by at least one ring atom; (b) first (R 2 ) and second (R 4 ) hydrophobic groups, wherein the first and second hydrophobic groups are separated by at least one ring atom, and wherein the first hydrophobic group is bonded to a ring atom located between the ring atoms to which the first (R 1 ) and second (R 2 ) moieties are bonded; and an amide or carboxylic acid (R 5 ).

  本发明提供了一些化合物，用于抑制细胞中Wip1蛋白的活性，以及这些化合物的前药、相关使用方法和包括上述化合物和前药的组合物。这些化合物包括一个环结构，至少有五个功能基团与其结合，其中每个功能基团结合到不同的环原子上，且至少五个功能基团包括：(a) 第一(R1)和第二(R3)部分，每个部分都含有一个磷酸基团，其中这些第一和第二部分由至少一个环原子分隔；(b) 第一(R2)和第二(R4)疏水基团，其中第一和第二疏水基团由至少一个环原子分隔，且第一疏水基团结合到位于第一(R1)和第二(R2)部分结合的环原子之间的一个环原子上；以及酰胺或羧酸(R5)。
• Thionucleoside derivative or salt thereof, and pharmaceutical composition
  申请人：FUJIFILM Corporation

  公开号：US10059734B2

  公开（公告）日：2018-08-28

  Disclosed are a compound and a pharmaceutical composition that exhibit an excellent drug efficacy against a tumor, in particular a tumor which has acquired resistance to gemcitabine. Specifically, provided is a thionucleoside derivative represented by General Formula [1] (in the formula, R1 represents a hydroxyl group which may be protected, a C1-20 alkoxy group which may be substituted, or the like; R2 represents a C1-20 alkoxy group which may be substituted, a C3-8 cycloalkoxy group which may be substituted, or the like; and R3 represents a hydrogen atom or the like); or a salt thereof. Further, provided is a pharmaceutical composition containing such a thionucleoside derivative or a salt thereof.

  本发明公开了一种化合物和药物组合物，该化合物和药物组合物对肿瘤，特别是对吉西他滨产生抗药性的肿瘤具有极佳的药效。具体而言，提供了一种由通式[1]表示的硫代核苷衍生物 (式中，R1 代表可被保护的羟基、可被取代的 C1-20 烷氧基或类似基团；R2 代表可被取代的 C1-20 烷氧基、可被取代的 C3-8 环烷氧基或类似基团；R3 代表氢原子或类似基团）；或其盐。此外，还提供了一种含有这种硫代核苷衍生物或其盐的药物组合物。