T-2591

• 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: T-2591
• 英文别名: 1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-(2-cyclohexylethyl)-3-(4-dimethylaminophenyl)urea；2-[3-(2-cyclohexylethyl)-3-(4-dimethylaminophenyl)ureido]-4-methoxy-6-tert-butylphenol；1-(3-t-butyl-2-hydroxy-5-methoxyphenyl)-3-(2-cyclohexylethyl)-3-(4-dimethylaminophenyl)urea；3-(3-Tert-butyl-2-hydroxy-5-methoxyphenyl)-1-(2-cyclohexylethyl)-1-[4-(dimethylamino)phenyl]urea
• 化学式: C₂₈H₄₁N₃O₃
• 分子量: 467.652
• InChiKey: KHTXUWHXAGGQGI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  34
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  65
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3-tert-butyl-5-methoxy-2-methoxymethoxyaniline 在 盐酸 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 12.0h， 生成 T-2591
  参考文献：
  名称：

  新型的针对酰基辅酶A的羟苯基脲双重抑制剂：胆固醇酰基转移酶（ACAT）和低密度脂蛋白（LDL）氧化作为抗动脉粥样硬化剂。

  摘要：

  合成了新型羟基苯基脲衍生物，并评估了其对酰基辅酶A：胆固醇酰基转移酶（ACAT）的抑制能力。定量结构活性关系分析表明，它们的ACAT抑制活性受整个分子的疏水性控制。尿素部分的取代方式，以及羧酸的存在。具有强活性的衍生物抑制了泡沫孔的形成。此外，这些化合物由于其特征性的3-叔丁基-2-羟基-5-甲氧基苯基亚结构而对低密度脂蛋白（LDL）表现出抗氧化作用。基于动脉粥样硬化的发生机理，这种针对ACAT和LDL氧化的羟苯基脲类双重抑制剂有望成为一种有前途的动脉粥样硬化药物。

  DOI：

  10.1016/s0968-0896(00)00303-5

文献信息

• Novel Phosphinic Acid-Containing Thyromimetics
  申请人：Erion Mark D.

  公开号：US20090028925A1

  公开（公告）日：2009-01-29

  The present invention relates to compounds of phosphonic acid-containing T3 mimetics and monoesters thereof, stereoisomers, pharmaceutically acceptable salts, co-crystals, and prodrugs thereof and pharmaceutically acceptable salts and co-crystals of the prodrugs, as well as their preparation and uses for preventing and/or treating metabolic diseases such as obesity, NASH, hypercholesterolemia and hyperlipidemia, as well as associated conditions such as atherosclerosis, coronary heart disease, impaired glucose tolerance, metabolic syndrome x and diabetes.

  本发明涉及含有磷酸基T3拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟拟
• [EN] PHOSPHORUS-CONTAINING THYROID HORMONE RECEPTOR AGONISTS AND METHODS OF USE<br/>[FR] AGONISTES DES RÉCEPTEURS DES HORMONES THYROÏDIENNES CONTENANT DU PHOSPHORE ET MÉTHODES D'UTILISATION
  申请人：METABASIS THERAPEUTICS INC

  公开号：WO2011038207A1

  公开（公告）日：2011-03-31

  The present invention relates to sulfonic acid containing compounds that bind to thyroid receptors in the liver. Activation of these receptors results in modulation of gene expression of genes regulated by thyroid hormones. The compounds can be used to treat diseases and disorders including metabolic diseases such as NASH, hypercholesterolemia and hyperlipidemia, as well as associated conditions such as atherosclerosis, coronary heart disease, impaired glucose tolerance, and metabolic syndrome X.

  本发明涉及含有磺酸基团的化合物，能够与肝脏中的甲状腺受体结合。激活这些受体会导致对甲状腺激素调控的基因表达的调节。这些化合物可用于治疗包括NASH、高胆固醇血症和高脂血症在内的代谢性疾病，以及相关病症，如动脉粥样硬化、冠心病、糖耐量受损和代谢综合征X。
• [EN] NOVEL SULFONIC ACID-CONTAINING THYROMIMETICS, AND METHODS FOR THEIR USE<br/>[FR] NOUVEAUX THYROMIMETIQUES CONTENANT DE L'ACIDE SULFONIQUE ET METHODES D'UTILISATION ASSOCIEES
  申请人：METABASIS THERAPEUTICS INC

  公开号：WO2010093601A1

  公开（公告）日：2010-08-19

  The present invention relates to sulfonic acid containing compounds of formula IB, in which G, R1, R3 and T are as defined in the claims, that bind to thyroid receptors in the liver. Activation of these receptors results in modulation of gene expression of genes regulated by thyroid hormones. The compounds can be used to treat diseases and disorders including metabolic diseases such as obesity, NASH, hypercholesterolemia and hyperlipidemia, as well as associated conditions such as atherosclerosis, coronary heart disease, impaired glucose tolerance, metabolic syndrome X and diabetes.

  本发明涉及公式IB的含有磺酸基团的化合物，其中G、R1、R3和T如权利要求中所定义，这些化合物与肝脏中的甲状腺受体结合。激活这些受体会导致通过甲状腺激素调节的基因表达的调节。这些化合物可用于治疗包括肥胖、NASH、高胆固醇血症和高脂血症在内的代谢性疾病以及相关疾病和疾患，如动脉粥样硬化、冠心病、糖耐量受损、代谢综合征X和糖尿病。
• Phenol-derivatives having pharmaceutical activity and process for preparing the same
  申请人：TANABE SEIYAKU CO., LTD.

  公开号：EP0790240A1

  公开（公告）日：1997-08-20

  Disclosed are a phenol compound represented by the formula (1):    wherein R0 represents H, alkyl or alkyloxy; R1 represents alkyl; R2 represents alkyl or alkyloxy; OR3 represents OH; R4 represents H, lower alkyl or acyl, each of the above substituents may be substituted; W represents O, S or NR7; where R7 represents H, alkyl, aryl, OH or alkyloxy; a group of the formula (2): represents an amino which may be mono- or di-substituted or heterocyclic group containing N atom, or a pharmaceutically acceptable salt thereof, and a process for preparing the same. The compounds of formula (1) possess both an ACAT inhibitory activity and an antioxidative activity.

  本发明涉及一种由式（1）表示的酚类化合物：其中，R0表示氢、烷基或烷氧基；R1表示烷基；R2表示烷基或烷氧基；OR3表示羟基；R4表示氢、低级烷基或酰基，上述各取代基均可被取代；W表示O、S或NR7；其中，R7表示氢、烷基、芳基、羟基或烷氧基；式（2）的基团表示一种含有N原子的单取代或双取代氨基或杂环基团，或其药学上可接受的盐，并且提供了制备它们的方法。式（1）的化合物具有ACAT抑制活性和抗氧化活性。
• Novel Phosphorus-Containing Thyromimetics
  申请人：Erion Mark D.

  公开号：US20100081634A1

  公开（公告）日：2010-04-01

  The present invention relates to compounds of phosphonic acid-containing T3 mimetics and monoesters thereof, stereoisomers, pharmaceutically acceptable salts, co-crystals, and prodrugs thereof and pharmaceutically acceptable salts and co-crystals of the prodrugs, as well as their preparation and uses for preventing and/or treating metabolic diseases such as obesity, NASH, hypercholesterolemia and hyperlipidemia, as well as associated conditions such as atherosclerosis, coronary heart disease, impaired glucose tolerance, metabolic syndrome x and diabetes.

  本发明涉及含有膦酸的T3模拟物化合物及其单酯、立体异构体、药学上可接受的盐、共晶体和前药及其药学上可接受的盐和共晶体，以及它们的制备和用于预防和/或治疗代谢性疾病，如肥胖症、NASH、高胆固醇血症和高脂血症，以及相关疾病，如动脉粥样硬化、冠心病、糖耐量受损、代谢综合征X和糖尿病的用途。