methyl 2-[(2,4-dichlorobenzoyl)amino]-5-(2-thienylmethoxy)benzoate | 485316-90-3

• 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: methyl 2-[(2,4-dichlorobenzoyl)amino]-5-(2-thienylmethoxy)benzoate
• 英文别名: methyl 2-[(2,4-dichlorobenzoyl)amino]-5-(thiophen-2-ylmethoxy)benzoate
• CAS: 485316-90-3
• 化学式: C₂₀H₁₅Cl₂NO₄S
• 分子量: 436.315
• InChiKey: INKKBEOFCRFGBP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  28
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  92.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  methyl 2-[(2,4-dichlorobenzoyl)amino]-5-(2-thienylmethoxy)benzoate 在 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 以94%的产率得到lithium 2-[(2,4-dichlorobenzoyl)amino]-5-(thien-2-ylmethoxy)benzoate
  参考文献：
  名称：

  Compounds

  摘要：

  本发明涉及式I1的2-(苯甲酰氨基)苯甲酸衍生物，其中变体Ar、X和R如规范中所述。所述化合物调节过氧化物酶增殖物激活受体(PPAR)α和/或γ的活性，并预计可用于治疗代谢性疾病，例如II型糖尿病。

  公开号：

  US20030073862A1
• 作为产物：
  描述：

  2-氨基-5-羟基苯甲酸 在 吡啶 、 偶氮二甲酰胺 、 polymer supported PPh₃ 、 硫酸 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 methyl 2-[(2,4-dichlorobenzoyl)amino]-5-(2-thienylmethoxy)benzoate
  参考文献：
  名称：

  Synthesis and pharmacological evaluation of a new class of peroxisome proliferator-activated receptor modulators

  摘要：

  A series of 5-substituted 2-benzoylaminobenzoic acids has been synthesized and assayed for PPARalpha/gamma activity. Both dual activators and selective PPARgamma agonists have been identified. This class of compounds was shown to activate the PPARgamma receptor through interaction with a novel binding site. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00791-6

文献信息

• Compounds modulating PPAR-gamma
  申请人：——

  公开号：US20030082631A1

  公开（公告）日：2003-05-01

  The present invention relates to a method for identifying compounds capable of binding the ligand binding domain of peroxisome proliferator-activated receptor gamma (PPAR&ggr;), and selectively modulating the activity of PPAR&ggr;. The said method includes providing compounds that fit spatially and preferentially into a PPAR&ggr; ligand binding domain having the pharmacophoric features shown in Table I in the patent specification.

  本发明涉及一种识别能够结合过氧化物酶体增殖物活化受体γ（PPAR&ggr;)配体结合域并选择性调节PPAR&ggr;活性的化合物的方法。该方法包括提供符合专利说明书中表I所示药效团特征的PPAR&ggr;配体结合域的空间和优先适配化合物。
• [EN] NEW COMPOUNDS<br/>[FR] COMPOSES NOUVEAUX
  申请人：BIOVITRUM AB

  公开号：WO2003004458A1

  公开（公告）日：2003-01-16

  The present invention relates to 2-(benzoylamino)benzoic acid derivatives of the formula (I), wherein the variants Ar, X and R are described in the specification. The said compounds modulate the activity of peroxisome proliferator-activated receptors (PPAR) α and/or γ, and are predicted to be useful in the treatment of metabolic diseases, e.g. type II diabetes.
• [EN] METHODS FOR IDENTIFYING COMPOUNDS MODULATING THE ACTIVITY OF PPAR-GAMMA<br/>[FR] PROCEDES D'IDENTIFICATION DE COMPOSES MODULANT L'ACTIVITE DU PPAR-GAMMA
  申请人：BIOVITRUM AB

  公开号：WO2003005025A1

  公开（公告）日：2003-01-16

  The present invention relates to a method for identifying compounds capable of binding the ligand binding domain of peroxisome proliferator-activated receptor gamma (PPARη), and selectively modulating the activity of PPARη. The said method includes providing compounds that fit spatially and preferentially into a PPARη ligand binding domain. Said compounds comprise a) a benzoate group interacting with parts of Ile341, Cys285 and Gly284, b) a carboxylate group interacting with parts of Ser342 and c) an aromatic group interacting with parts of Leu330, Ile326, Arg288, Leu333 and Met329 of PPAR-gamma. Further claimed are pharmaceutical compositions for treating or preventing diabetes and a computer-readable data storage medium.