2-(3-oxo-nonanoylamino)-thiophene-3-carboxylic acid methyl ester | 676556-41-5

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 2-(3-oxo-nonanoylamino)-thiophene-3-carboxylic acid methyl ester
• 英文别名: Methyl 2-(3-oxononanoylamino)thiophene-3-carboxylate
• CAS: 676556-41-5
• 化学式: C₁₅H₂₁NO₄S
• 分子量: 311.402
• InChiKey: ZGMOQVMEDCFHEN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  21
• 可旋转键数：
  10
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  101
• 氢给体数：
  1
• 氢受体数：
  5

文献信息

• Modulation of pathogenicity
  申请人：4 SC AG

  公开号：US20040063765A1

  公开（公告）日：2004-04-01

  The present invention relates to the use of compounds of the general Formula (I): 1 wherein in Formula (I), R is H, alkyl, cycloalkyl, aryl or heteroaryl; R 1 is H, alkyl, cycloalkyl, aryl or heteroaryl; R 2 is H, alkyl, cycloalkyl, aryl or heteroaryl; A 1 and A 2 each independently represent an optionally substituted C 1 -C 20 -alkyl group which may contain one or more group(s) Z, or a monocyclic or polycyclic optionally substituted aromatic or non-aromatic ring system which may contain one or more group(s) X, and in case of a polycyclic ring system, said system contains at least one aromatic ring; z is selected from the group consisting of S, O, N, NR 4 , CO, CO 2 , CS, SO or SO 2 X is selected from the group consisting of S, O, N, NR 4 , SO or SO 2 ;

  本发明涉及使用一般式（I）的化合物：1其中，在式（I）中，R为氢，烷基，环烷基，芳基或杂芳基；R1为氢，烷基，环烷基，芳基或杂芳基；R2为氢，烷基，环烷基，芳基或杂芳基；A1和A2各自独立地表示可选取代的C1-C20烷基，其中可以含有一个或多个Z基团，或者是一个单环或多环可选取代的芳香或非芳香环系，其中可以含有一个或多个X基团，在多环环系的情况下，该环系至少含有一个芳香环；z选自S、O、N、NR4、CO、CO2、CS、SO或SO2；X选自S、O、N、NR4、SO或SO2。
• Blockers of the quorum sensing system of Gram-negative bacteria
  申请人：4SC AG

  公开号：EP1475092A1

  公开（公告）日：2004-11-10

  The present invention relates to the use of compounds of the general Formula (XIII): wherein A7is C=O, C=S, SO2, CH-OR13, C=NR12, or CH2-CHOR13; A8is C(R14)2, O, S, or NR12; A9is C=O, C=S, SO2, CH-OR13, C=NR12, or CH2-CHOR13; mis 0, or 1 qis 0, or 1 ris 0, or 1 R12is H, CH3, CH2-CH3, OCH3, OCH2-CH3, OH, or SH; R13is H, CH3, or CH2-CH3; R14is H, alkyl, alkoxy, OH, or SH; as selective inhibitors of bacterial pathogens. In particular the invention refers to a family of compounds that block the quorum sensing system of Gram-negative bacteria, a process for their manufacture, pharmaceutical compositions containing them and to their use for the treatment and prevention of microbial damages and diseases, in particular for diseases where there is an advantage in inhibiting quorum sensing regulated phenotypes of pathogens.

  本发明涉及使用一般式（XIII）的化合物，其中A7为C=O，C=S，SO2，CH-OR13，C=NR12或CH2-CHOR13；A8为C（R14）2，O，S或NR12；A9为C=O，C=S，SO2，CH-OR13，C=NR12或 -CHOR13；m为0或1；q为0或1；r为0或1；R12为H，CH3， - ，O ，O - ，OH或SH；R13为H， 或 - ；R14为H，烷基，烷氧基，OH或SH。这些化合物作为细菌病原体的选择性抑制剂。特别是，本发明涉及一类化合物，可以阻断革兰氏阴性细菌的群体感应系统，以及制造这些化合物的方法，含有它们的制药组合物以及它们用于治疗和预防微生物损害和疾病的用途，特别是用于在抑制病原体的群体感应调节表型方面具有优势的疾病。
• BLOCKERS OF THE QUORUM SENSING SYSTEM OF GRAM-NEGATIVE BACTERIA
  申请人：4SC AG

  公开号：EP1622890A2

  公开（公告）日：2006-02-08
• Modulation of Pathogenicity
  申请人：Ammendola Aldo

  公开号：US20070093534A1

  公开（公告）日：2007-04-26

  The present invention relates to the use of compounds of the general Formula (XIII): wherein A 7 is C═O, C═S, SO 2 , CH—OR 13 , C═NR 12 , or CH 2 —CHOR 13 ; A 8 is C(R 14 ) 2 , O, S, or NR 12 ; A 9 is C═O, C═S, SO 2 , CH—OR 13 , C═NR 12 , or CH 2 —CHOR 13 ; m is 0, or 1 q is 0, or 1 r is 0, or 1 R 12 is H, CH 3 , CH 2 —CH 3 , C 6 H 5 , OCH 3 , OCH 2 —CH 3 , OH, or SH; R 13 is H, CH 3 , or CH 2 —CH 3 ; R 14 is H, alkyl, alkoxy, OH, or SH;
• Modulation of pathogcnicity
  申请人：Ammendola Aldo

  公开号：US20080194588A1

  公开（公告）日：2008-08-14

  The present invention relates to the use of compounds of the general Formula (I): wherein in Formula (I), R is H, alkyl, cycloalkyl, aryl or heteroaryl; R 1 is H, alkyl, cycloalkyl, aryl or heteroaryl; R 2 is H, alkyl, cycloalkyl, aryl or heteroaryl; A 1 and A 2 each independently represent an optionally substituted C 1 -C 20 -alkyl group which may contain one or more group(s) Z, or a monocyclic or polycyclic optionally substituted aromatic or non-aromatic ring system which may contain one or more group(s) X, and in case of a polycyclic ring system, said system contains at least one aromatic ring; Z is selected from the group consisting of S, O, N, NR 4 , CO, CO 2 , CS, SO or SO 2 X is selected from the group consisting of S, O, N, NR 4 , SO or SO 2 ;