2-[(11-Cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并嘧啶酮衍生物
• 英文名称: 2-[(11-Cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetic acid
• 化学式: C₁₇H₂₀N₂O₃S₂
• 分子量: 364.5
• InChiKey: NKPJFGAGJYQMKK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  124
• 氢给体数：
  1
• 氢受体数：
  6

文献信息

• [EN] ANNELATED AZAHETEROCYCLIC AMIDES CONTAINING A PYRIMIDINE FRAGMENT AND METHOD FOR THE PRODUCTION AND USE THEREOF<br/>[FR] AMIDES AZAHÉTÉROCYCLIQUES ANNELÉS COMPRENANT UN FRAGMENT DE PYRIMIDINE, PROCÉDÉ DE LEUR FABRICATION ET UTILISATION
  申请人：ALLA CHEM LLC

  公开号：WO2009010925A2

  公开（公告）日：2009-01-22

  The invention relates to novel annelated azaheterocycles of general formula 1, containing a pyrimidine fragment in the form of free bases or pharmaceutically acceptable salts, to pharmaceutical compositions containing said compounds and to the use of said compounds for producing medicinal preparations and therapeutic cocktails for treating human and homothermal diseases caused by a class I phosphoinositol kinase (PI3Ks) activity (and mutant isoforms thereof), in particular oncological diseases, to the use of said compounds as 'molecular pharmacological instruments' for studying (in vitro and in vivo) biochemical mechanisms of (PI3Ks) kinase action, in particular class I kinases (PI3Ks) and mutant isoforms thereof. In the formula 1, X is an oxygen atom,a sulphur atom or an optionally nitrogen-substituted group; Y is a nitrogen atom or an optionally carbon-substituted CH group; Z is an oxygen atom; R1 is a hydrogen atom or optionally substituted C1-C6 alkyl or Z is a nitrogen atom which, together with an carbon atom, to which it is bound, form, via Z and R1, an optionally substituted imidazoline cycle; R2 and R3, independently from each other, are optionally substituted alkyl, optionally substituted aryl or heterocycle, wherein Y is an optionally carbon-substituted CH group, X=O,S, or R2 is hydrogen, R3 is substituted aminoalkyl or optionally substituted azaheterocyclyl alkyl, wherein optionally substituted azaheterocyclyl alkyl or R2 is hydrogen, R3 is substituted aminoalkyl or optionally substituted azaheterocyclyl alkyl, R1 is substituted aminoalkyl, substituted hydroxy alkyl or optionally substituted azaheterocyclyl alkyl, Y is an optionally carbon-substituted CH group, X=O,S; R4 is hydrogen or lower alkyl.