2-(3-fluoro-3'-methoxy-biphenyl-4-ylcarbamoyl)-cyclopent-1-ene-1,3-dicarboxylic acid

• 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: 2-(3-fluoro-3'-methoxy-biphenyl-4-ylcarbamoyl)-cyclopent-1-ene-1,3-dicarboxylic acid
• 英文别名: 2-[[2-Fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid
• 化学式: C₂₁H₁₈FNO₆
• 分子量: 399.375
• InChiKey: WLRFNUIXMQGPSR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  113
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-氟-4-(3-甲氧基苯基)苯胺 、 1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]furan-4-carboxylic acid 以 二氯甲烷 为溶剂， 反应 18.0h， 生成 2-(3-fluoro-3'-methoxy-biphenyl-4-ylcarbamoyl)-cyclopent-1-ene-1,3-dicarboxylic acid 、 3-(3-fluoro-3'-methoxy-biphenyl-4-ylcarbamoyl)-cyclopent-2-ene-1,2-dicarboxylic acid
  参考文献：
  名称：

  [EN] CYCLOALKENE DICARBOXYLIC ACID COMPOUNDS AS ANTI-INFLAMMATORY, IMMUNOMODULATORY AND ANTI-PROLIFERATORY AGENTS
  [FR] COMPOSES D'ACIDE DICARBOXYLIQUE DE CYCLOALCENE SERVANT D'AGENTS ANTI-INFLAMMATOIRES, D'IMMUNOMODULATION ET ANTI-PROLIFERATION

  摘要：

  本发明涉及通式（I）的化合物及其盐和生理功能衍生物，其中A是含有4至8个碳原子的非芳香环系统，其中环系统至少包含一个双键，环中的一个或多个碳原子可以被X基团取代，其中X选自S、O、N、NR4、SO、CO或SO2组成的群；D为O、S、SO2、NR4或CH2；Z1和Z2彼此独立地为O、S或NR5；R2为H、OR6或NHR7；E为烷基或环烷基基团或可能含有一个或多个X基团的单环或多环取代或未取代环系统，其中至少含有一个芳香环；Y为氢、卤素、卤代烷基、卤代烷氧基、烷基、环烷基，用作药物的单环或多环取代或未取代环系统。

  公开号：

  WO2004056746A1

文献信息

• Novel compounds as anti-inflammatory, immunomodulatory and anti-proliferatory agents
  申请人：4 SC AG

  公开号：US20040176458A1

  公开（公告）日：2004-09-09

  The present invention relates to compounds of the general formula (I) and salt and physiologically functional derivatives thereof, 1 wherein A is a non-aromatic ring system containing 4 to; 8 carbon atoms, wherein the ring system comprises at least one double bond and wherein one or more of the carbon atoms in the ring can be replaced by a group X, wherein X is selected from the group consisting of S, O, N, NR 4 , SO, CO or SO 2 ; D is O, S, SO 2 , NR 4 or CH 2 ; Z 1 and Z 2 are independent from each other O, S, or NR 5 ; R 2 is H, OR 6 , or NHR 7 ; E is an alkyl or cycloalkyl group or a monocyclic or polycyclic substituted or unsubstituted ring system which may contain one or more groups X and which contains at least one aromatic ring; Y is hydrogen, halogen, haloalkyl, haloalkyloxy, alkyl, cycloalkyl, a monocyclic or polycyclic substituted or unsubstituted ring system for the use as a medicament.

  本发明涉及通式(I)的化合物以及其盐和生理功能衍生物，其中A是含有4至8个碳原子的非芳香环系统，环系统至少包含一个双键，环中的一个或多个碳原子可被X基团取代，X选自S、O、N、NR4、SO、CO或SO2；D是O、S、SO2、NR4或CH2；Z1和Z2彼此独立，为O、S或NR5；R2为H、OR6或NHR7；E是烷基或环烷基或含有至少一个芳香环的单环或多环取代或未取代环系统，该环系统可能含有一个或多个X基团；Y为氢、卤素、卤代烷基、卤代烷氧基、烷基、环烷基，单环或多环取代或未取代环系统，用作药物。
• DHODH-INHIBITORS AND METHOD FOR THEIR IDENTIFICATION
  申请人：4SC AG

  公开号：EP1581478A1

  公开（公告）日：2005-10-05
• CYCLOALKENE DICARBOXYLIC ACID COMPOUNDS AS ANTI-INFLAMMATORY, IMMUNOMODULATORY AND ANTI-PROLIFERATORY AGENTS
  申请人：4SC AG

  公开号：EP1581477B1

  公开（公告）日：2009-12-02
• Method of identifying inhibitors of DHODH
  申请人：Leban Johann

  公开号：US20070027193A1

  公开（公告）日：2007-02-01

  The present invention provides a compound capable of binding to the ubiquinone binding site of DHODH which contains a non-aromatic ring system as a core structure, a group capable of interacting with structural elements of subsite 2 or 3 of the ubiquinone binding site of DHODH and a group capable of interacting hydrophobically with structural elements of subsite 1 of the ubiquinone binding site of DHODH. Furthermore, the present invention provides a compound capable of binding to the ubiquinone binding site of DHODH which contains an aromatic ring system as a core structure, a group capable of interacting with residues His 56 and/or Tyr 356 of subsite 3 of the ubiquinone binding site of DHODH and a group capable of interacting hydrophobically with structural elements of subsite 1 of the ubiquinone binding site of DHODH.
• Method of Identifying Inhibitors of DHODH
  申请人：Leban Johann

  公开号：US20070224672A1

  公开（公告）日：2007-09-27

  The present invention provides a compound capable of binding to the ubiquinone binding site of DHODH which contains a non-aromatic ring system as a core structure, a group capable of interacting with structural elements of subsite 2 or 3 of the ubiquinone binding site of DHODH and a group capable of interacting hydrophobically with structural elements of subsite 1 of the ubiquinone binding site of DHODH. Furthermore, the present invention provides a compound capable of binding to the ubiquinone binding site of DHODH which contains an aromatic ring system as a core structure, a group capable of interacting with residues His 56 and/or Tyr 356 of subsite 3 of the ubiquinone binding site of DHODH and a group capable of interacting hydrophobically with structural elements of subsite 1 of the ubiquinone binding site of DHODH.