2-((dimethylamino)methylene)-4,4-dimethylcyclohexane-1,3-dione | 1235325-51-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 乙烯基酰胺
• 英文名称: 2-((dimethylamino)methylene)-4,4-dimethylcyclohexane-1,3-dione
• 英文别名: 2-(dimethylaminomethylidene)-4,4-dimethylcyclohexane-1,3-dione
• CAS: 1235325-51-5
• 化学式: C₁₁H₁₇NO₂
• 分子量: 195.261
• InChiKey: KJZAIASLUIDOPG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  37.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-((dimethylamino)methylene)-4,4-dimethylcyclohexane-1,3-dione 在 1-丙基磷酸酐 、 三乙胺 作用下， 以 乙醇 、 二氯甲烷 、 水 、 乙酸乙酯 为溶剂， 反应 15.0h， 生成 N-(6,6-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(4-(ethylsulfonyl)phenyl)acetamide
  参考文献：
  名称：

  [EN] FUSED PYRIDINE AND PYRIMIDINE DERIVATIVES AS ROR GAMMA MODULATORS
  [FR] PYRIDINE ET DÉRIVÉS DE PYRIMIDINE À L'ÉTAT FONDU À TITRE DE MODULATEURS ROR GAMMA

  摘要：

  本发明提供了公式（I）的融合吡啶和嘧啶衍生物，可能在治疗上有用，更特别地作为RORγ调节剂；其中Ra、Rb、A、B、X、P、Q、L、R4、R5和m的含义如规范中所示，并且其药学上可接受的盐对于治疗和预防疾病或紊乱是有用的，特别是在调节RORγ受体方面具有优势的疾病或紊乱的使用。本发明还提供了该化合物的制备以及包含至少一种公式（I）的融合吡啶和嘧啶衍生物的制药配方，连同药学上可接受的载体、稀释剂或赋形剂。

  公开号：

  WO2015083130A1
• 作为产物：
  描述：

  3-甲基-2-丁酮 在 potassium tert-butylate 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 13.08h， 生成 2-((dimethylamino)methylene)-4,4-dimethylcyclohexane-1,3-dione
  参考文献：
  名称：

  [EN] FUSED PYRIDINE AND PYRIMIDINE DERIVATIVES AS ROR GAMMA MODULATORS
  [FR] PYRIDINE ET DÉRIVÉS DE PYRIMIDINE À L'ÉTAT FONDU À TITRE DE MODULATEURS ROR GAMMA

  摘要：

  本发明提供了公式（I）的融合吡啶和嘧啶衍生物，可能在治疗上有用，更特别地作为RORγ调节剂；其中Ra、Rb、A、B、X、P、Q、L、R4、R5和m的含义如规范中所示，并且其药学上可接受的盐对于治疗和预防疾病或紊乱是有用的，特别是在调节RORγ受体方面具有优势的疾病或紊乱的使用。本发明还提供了该化合物的制备以及包含至少一种公式（I）的融合吡啶和嘧啶衍生物的制药配方，连同药学上可接受的载体、稀释剂或赋形剂。

  公开号：

  WO2015083130A1

文献信息

• [EN] HETEROTRICYCLIC COMPOUNDS AS POSITIVE ALLOSTERIC MODULATORS OF METABOTROPIC GLUTAMATE RECEPTORS<br/>[FR] COMPOSÉS HÉTÉROTRICYCLIQUES EN TANT QUE MODULATEURS ALLOSTÉRIQUES POSITIFS DES RÉCEPTEURS GLUTAMATERGIQUES MÉTABOTROPES
  申请人：ADDEX PHARMACEUTICALS SA

  公开号：WO2010079238A1

  公开（公告）日：2010-07-15

  The present invention relates to novel compounds of Formula (I), wherein wherein X1, X2, Y, Z1, Z2, Z3, M and (A)m are defined as in Formula (I); invention compounds are modulators of metabotropic glutamate receptors - subtype 4 ("mGluR4") which are useful for the treatment or prevention of central nervous system disorders as well as other disorders modulated by mGluR4 receptors. The invention is also directed to pharmaceutical compositions and the use of such compounds in the manufacture of medicaments, as well as to the use of such compounds for the prevention and treatment of such diseases in which mGluR4 is involved.

  本发明涉及式(I)的新化合物，其中X1、X2、Y、Z1、Z2、Z3、M和(A)m的定义如式(I)中所述；该发明化合物是代谢型谷氨酸受体-亚型4（"mGluR4"）的调节剂，对于治疗或预防中枢神经系统疾病以及其他受mGluR4受体调节的疾病具有用处。该发明还涉及制药组合物以及利用这些化合物制造药物的用途，以及利用这些化合物预防和治疗涉及mGluR4的疾病的用途。
• HETEROTRICYCLIC COMPOUNDS AS POSITIVE ALLOSTERIC MODULATORS OF METABOTROPIC GLUTAMATE RECEPTORS
  申请人：Boléa Christelle

  公开号：US20110319425A1

  公开（公告）日：2011-12-29

  The present invention relates to novel compounds of Formula (I), wherein X 1 , X 2 , Y, Z 1 , Z 2 , Z 3 , M and (A) m are defined as in Formula (I); invention compounds are modulators of metabotropic glutamate receptors—subtype 4 (“mGluR4”) which are useful for the treatment or prevention of central nervous system disorders as well as other disorders modulated by mGluR4 receptors. The invention is also directed to pharmaceutical compositions and the use of such compounds in the manufacture of medicaments, as well as to the use of such compounds for the prevention and treatment of such diseases in which mGluR4 is involved.

  本发明涉及式(I)的新型化合物，其中X1、X2、Y、Z1、Z2、Z3、M和（A）如式(I)中所定义；发明化合物是代谢性谷氨酸受体-亚型4（“mGluR4”）的调节剂，可用于治疗或预防中枢神经系统疾病以及其他受mGluR4受体调节的疾病。本发明还涉及制药组合物的制备和使用这种化合物制造药物，以及使用这种化合物预防和治疗涉及mGluR4的疾病。
• Substituted 5,6-dihydro-4H-thiazolo[4,5-E]indazoles and their use as positive allosteric modulators of metabotropic glutamate receptors
  申请人：Boléa Christelle

  公开号：US08697744B2

  公开（公告）日：2014-04-15

  The present invention relates to novel compounds of Formula (I), wherein X1, X2, Y, Z1, Z2, Z3, M and (A)m are defined as in Formula (I); invention compounds are modulators of metabotropic glutamate receptors—subtype 4 (“mGluR4”) which are useful for the treatment or prevention of central nervous system disorders as well as other disorders modulated by mGluR4 receptors. The invention is also directed to pharmaceutical compositions and the use of such compounds in the manufacture of medicaments, as well as to the use of such compounds for the prevention and treatment of such diseases in which mGluR4 is involved.

  本发明涉及公式(I)的新型化合物，其中X1、X2、Y、Z1、Z2、Z3、M和（A）m如公式(I)中所定义；发明化合物是代谢型谷氨酸受体-亚型4（“mGluR4”）的调节剂，可用于治疗或预防中枢神经系统疾病以及其他受mGluR4受体调节的疾病。本发明还涉及制药组合物以及使用这些化合物制造药物的用途，以及使用这些化合物预防和治疗mGluR4参与的疾病的用途。
• Discovery, synthesis, and structure–activity relationships of 2-aminoquinazoline derivatives as a novel class of metabotropic glutamate receptor 5 negative allosteric modulators
  作者：Holger Kubas、Udo Meyer、Bjoern Krueger、Mirko Hechenberger、Maksims Vanejevs、Ronalds Zemribo、Valerjans Kauss、Raisa Ambartsumova、Ilya Pyatkin、Alexey I. Polosukhin、Ulrich Abel

  DOI：10.1016/j.bmcl.2013.06.049

  日期：2013.8

  A virtual screening approach using various in silico methodologies led to the discovery of 2-(m-tolylamino)-7,8-dihydroquinazolin-5(6H)-one (1) as a moderately active negative allosteric modulator (NAM) of the metabotropic glutamate receptor subtype 5 (mGluR5) showing high selectivity against the subtype mGluR1. Modifications of the parent compound by rational design yielded a series of highly potent derivatives which will serve as valuable starting points for further hit-to-lead optimization efforts toward a suitable drug candidate for the treatment of L-DOPA induced dyskinesia. (c) 2013 Elsevier Ltd. All rights reserved.