N-(4-chlorophenyl)-(5-methyl-5-octyl-2-oxo-thiophen-4-yloxy)-acetamide | 1198410-25-1

• 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: N-(4-chlorophenyl)-(5-methyl-5-octyl-2-oxo-thiophen-4-yloxy)-acetamide
• 英文别名: N-(4-chlorophenyl)-2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxyacetamide
• CAS: 1198410-25-1
• 化学式: C₂₁H₂₈ClNO₃S
• 分子量: 409.977
• InChiKey: DGCISTIHJIZQDX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  27
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  80.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  (S)-2-巯基-2-甲基癸酸乙酯 在 potassium carbonate 、 三乙胺 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 N-(4-chlorophenyl)-(5-methyl-5-octyl-2-oxo-thiophen-4-yloxy)-acetamide
  参考文献：
  名称：

  [EN] NOVEL COMPOUNDS, PHARMACEUTICAL COMPOSITIONS CONTAINING SAME, AND METHODS OF USE FOR SAME
  [FR] NOUVEAUX COMPOSÉS, COMPOSITIONS PHARMACEUTIQUES CONTENANT CEUX-CI, ET PROCÉDÉS D'UTILISATION DE CEUX-CI

  摘要：

  本发明的类化合物可以由公式(I)表示，其中X可以是O，S或N。 R1和R2独立地是H，C1-C20烷基，环烷基，烯基，芳基，芳烷基或烷基芳基。 R3和R4独立地是H，芳基，杂芳基和具有4至6个碳原子的杂环环组，其中芳基，杂芳基和杂环部分可被选自本发明定义的一个或多个第一取代基所取代。 在一个更进一步的实施例中，R3和R4以及它们所连接的原子和键形成具有至少一个氮原子的5-7成员环，该环结构内至少有一个氮原子。

  公开号：

  WO2009149066A1

文献信息

• NOVEL COMPOUNDS, PHARMACEUTICAL COMPOSITIONS CONTAINING SAME, AND METHODS OF USE FOR SAME
  申请人：Townsend Craig A.

  公开号：US20110288052A1

  公开（公告）日：2011-11-24

  The class compounds of the present invention may be represented by Formula (I), wherein X may be O, S, or N. R 1 and R 2 are independently either H, C 1 -C 20 alkyl, cycloalkyl, alkenyl, aryl, arylalkyl, or alkylaryl. R 3 and R 4 are independently either H, an aryl group, a heteroaryl group, and a heterocyclic ring group having 4 to 6 carbon atoms, wherein the aryl, heteroaryl, and heterocyclic moieties are optionally substituted with one or more of a first substitution group defined herein. In a further embodiment, R 3 and R 4 along with the atoms and bonds to which they are attached, form an optionally substituted 5-7 membered ring having at least one nitrogen atom within the ring structure.

  本发明的类化合物可以由式（I）表示，其中X可以是O，S或N。R1和R2分别是H，C1-C20烷基，环烷基，烯基，芳基，芳基烷基或烷基芳基。R3和R4分别是H，芳基，杂芳基和具有4到6个碳原子的杂环环基，其中芳基，杂芳基和杂环基团可以选择地用本文中定义的第一取代基之一或多个取代。在另一实施例中，R3和R4连同它们附着的原子和键形成一个可选的取代的5-7成员环，环结构中至少有一个氮原子。
• METHODS OF SCREENING COMPOUNDS THAT ARE CYTOTOXIC TO TUMOR CELLS AND METHODS OF TREATING TUMOR CELLS USING SUCH COMPOUND
  申请人：Ronnett Gabrielle

  公开号：US20140243401A1

  公开（公告）日：2014-08-28

  The invention relates to methods of screening to find compounds that are cytotoxic to tumor cells and methods of treating tumor cells using these compounds. In particular, the invention relates to methods of screening for compounds that inhibit mammalian mitochondrial fatty acid synthase (mmFAS) and methods of treating tumor cells using mmFAS inhibitors. This invention also provides methods for inhibiting or preventing cancer cell survival by the administration of mitochondrial fatty acid synthase (FAS) inhibitors. Specifically, this invention describes a method for prohibiting or delaying the development of cancer, the growth of cancer or invasion of cancer from pre-malignant (noninvasive) lesions, or metastasis of cancer based upon the findings that this method compromises energy balance in cancer cells, in turn compromising their basic functions and causing their cell death. Compositions of matter containing mitochondrial FAS inhibition activity are also provided, as well as applications based upon the requisite role of mitochondrial FAS in cancer cell homeostasis.
• [EN] METHODS OF SCREENING COMPOUNDS THAT ARE CYTOTOXIC TO TUMOR CELLS AND METHODS OF TREATING TUMOR CELLS USING SUCH COMPOUND<br/>[FR] PROCÉDÉS DE CRIBLAGE DE COMPOSÉS QUI SONT CYTOTOXIQUES POUR DES CELLULES TUMORALES ET PROCÉDÉS DE TRAITEMENT DE CELLULES TUMORALES UTILISANT UN TEL COMPOSÉ
  申请人：RONNETT GABRIELLE

  公开号：WO2012071562A2

  公开（公告）日：2012-05-31

  The invention relates to methods of screening to find compounds that are cytotoxic to tumor cells and methods of treating tumor cells using these compounds. In particular, the invention relates to methods of screening for compounds that inhibit mammalian mitochondrial fatty acid synthase (mmFAS) and methods of treating tumor cells using mmFAS inhibitors. This invention also provides methods for inhibiting or preventing cancer cell survival by the administration of mitochondrial fatty acid synthase (FAS) inhibitors. Specifically, this invention describes a method for prohibiting or delaying the development of cancer, the growth of cancer or invasion of cancer from premalignant (noninvasive) lesions, or metastasis of cancer based upon the findings that this method compromises energy balance in cancer cells, in turn compromising their basic functions and causing their cell death. Compositions of matter containing mitochondrial FAS inhibition activity are also provided, as well as applications based upon the requisite role of mitochondrial FAS in cancer cell homeostasis.
• [EN] NOVEL COMPOUNDS, PHARMACEUTICAL COMPOSITIONS CONTAINING SAME, AND METHODS OF USE FOR SAME<br/>[FR] NOUVEAUX COMPOSÉS, COMPOSITIONS PHARMACEUTIQUES CONTENANT CEUX-CI, ET PROCÉDÉS D'UTILISATION DE CEUX-CI
  申请人：FASGEN INC

  公开号：WO2009149066A1

  公开（公告）日：2009-12-10

  The class compounds of the present invention may be represented by Formula (I), wherein X may be O, S, or N. R1 and R2 are independently either H, C1-C20 alkyl, cycloalkyl, alkenyl, aryl, arylalkyl, or alkylaryl. R3 and R4 are independently either H, an aryl group, a heteroaryl group, and a heterocyclic ring group having 4 to 6 carbon atoms, wherein the aryl, heteroaryl, and heterocyclic moieties are optionally substituted with one or more of a first substitution group defined herein. In a further embodiment, R3 and R4 along with the atoms and bonds to which they are attached, form an optionally substituted 5-7 membered ring having at least one nitrogen atom within the ring structure.

  本发明的类化合物可以由公式(I)表示，其中X可以是O，S或N。 R1和R2独立地是H，C1-C20烷基，环烷基，烯基，芳基，芳烷基或烷基芳基。 R3和R4独立地是H，芳基，杂芳基和具有4至6个碳原子的杂环环组，其中芳基，杂芳基和杂环部分可被选自本发明定义的一个或多个第一取代基所取代。 在一个更进一步的实施例中，R3和R4以及它们所连接的原子和键形成具有至少一个氮原子的5-7成员环，该环结构内至少有一个氮原子。