(S)-2-methyl-pyrrolidine-1,2-dicarboxylic acid 2-amide 1-{[4'-methyl-2-(1-trifluoromethyl-cyclopropyl)-[4,5']bithiazolyl-2'-yl]-amide} | 1163706-52-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (S)-2-methyl-pyrrolidine-1,2-dicarboxylic acid 2-amide 1-{[4'-methyl-2-(1-trifluoromethyl-cyclopropyl)-[4,5']bithiazolyl-2'-yl]-amide}
• 英文别名: (2S)-2-methyl-1-N-[4-methyl-5-[2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
• CAS: 1163706-52-2
• 化学式: C₁₈H₂₀F₃N₅O₂S₂
• 分子量: 459.516
• InChiKey: SPBMXQRJXGLWKE-INIZCTEOSA-N

物化性质

• 密度：
  1.523±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  30
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  158
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  N-(5-acetyl-4-methylthiazol-2-yl)acetamide 在 盐酸 、 溴 作用下， 以 1,4-二氧六环 、 乙醇 为溶剂， 反应 93.0h， 生成 (S)-2-methyl-pyrrolidine-1,2-dicarboxylic acid 2-amide 1-{[4'-methyl-2-(1-trifluoromethyl-cyclopropyl)-[4,5']bithiazolyl-2'-yl]-amide}
  参考文献：
  名称：

  Identification and optimisation of a 4′,5-bisthiazole series of selective phosphatidylinositol-3 kinase alpha inhibitors

  摘要：

  Exploring the affinity-pocket binding moiety of a 2-aminothiazole (S)-proline-amide-urea series of selective PI3K alpha inhibitors using a parallel-synthesis approach led to the identification of a novel 4',5-bisthiazole sub-series. The synthesis and optimisation of both the affinity pocket and (S)-proline amide moieties within this 4',5-bisthiazole sub-series are described. From this work a number of analogues, including 14 (A66) and 24, were identified as potent and selective PI3K alpha inhibitor in vitro tool compounds. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.06.078

文献信息

• Organic Compounds
  申请人：Caravatti Giorgio

  公开号：US20090163469A1

  公开（公告）日：2009-06-25

  The present invention relates to compounds of formula I and its salts, wherein the substituents are as defined in the description, to compositions and use of the compounds in the treatment of diseases ameloriated by inhibition of phosphatidylinositol 3-kinase.

  本发明涉及公式I的化合物及其盐，其中取代基如描述中所定义，以及该化合物在治疗通过抑制磷脂酰肌醇3-激酶改善的疾病中的应用。
• US8940771B2
  申请人：——

  公开号：US8940771B2

  公开（公告）日：2015-01-27
• [EN] THIAZOLE DERIVATIVES USED AS PI 3 KINASE INHIBITORS<br/>[FR] DÉRIVÉS DE THIAZOLE UTILISÉS COMME INHIBITEUR DE LA PI 3 KINASE
  申请人：NOVARTIS AG

  公开号：WO2009080694A1

  公开（公告）日：2009-07-02

  The present invention relates to compounds of Formula (I): and its salts, wherein the substituents are as defined in the description, to compositions and use of the compounds in the treatment of diseases ameloriated by inhibition of phosphatidylinositol 3-kinase.