(3R,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid | 63254-20-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: (3R,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid
• CAS: 63254-20-6；106711-99-3
• 化学式: C₂₂H₁₇NO₃
• 分子量: 343.382
• InChiKey: JPBZJHPESNJFRP-UXHICEINSA-N

物化性质

• 沸点：
  551.9±50.0 °C(Predicted)
• 密度：
  1.298±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  57.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  高邻苯二甲酸酐 、 (E)-N-benzylidenebenzenamine 生成 (3R,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid
  参考文献：
  名称：

  BOSE, A. K.;MANHAS, M. S.;GLOSH, M.;RAJU, V. S.;TABEI, KEIKO;URBANCZYK, L+, HETEROCYCLES, 30,(1990) N, C. 741-744

  摘要：

  DOI：

文献信息

• [EN] TETRAHYDROISOQUINOLINONE DERIVATIVES AND THEIR USE IN THE INHIBITION OF THE HSP70 PROTEIN<br/>[FR] DÉRIVÉS DE TÉTRAHYDROISOQUINOLINONE ET LEUR UTILISATION DANS L'INHIBITION DE LA PROTÉINE HSP70
  申请人：UNIV WUERZBURG J MAXIMILIANS

  公开号：WO2015185114A1

  公开（公告）日：2015-12-10

  The present invention relates to tetrahydroisoquinolinone derivatives of formula (I), pharmaceutical compositions comprising the same and the use of these derivatives in the inhibition of the Hsp70 protein. The compounds are useful in the treatment of cancer, autoimmune diseases, rheumatoid arthritis, inflammatory bowel disease and psoriasis. In formula (I) R1, R2 and R3 are optionally substituted phenyl, pyridinyl or pyrimidinyl; R4 is hydrogen or alkyl; R5 is halogen, hydroxy, alkyl, alkoxy, haloalkyl, haloalkoxy, nitro or -NR6 R7; R6 and R7 are hydrogen or alkyl; R8 is alkyl; and m is an integer of 0 to 3.

  本发明涉及公式(I)的四氢异喹啉酮衍生物，包括这些衍生物的药物组合物以及在抑制Hsp70蛋白方面使用这些衍生物。这些化合物在治疗癌症、自身免疫疾病、类风湿关节炎、炎症性肠病和牛皮癣方面是有用的。在公式(I)中，R1、R2和R3是可选择取代的苯基、吡啶基或嘧啶基；R4是氢或烷基；R5是卤素、羟基、烷基、烷氧基、卤代烷基、卤代烷氧基、硝基或-NR6 R7；R6和R7是氢或烷基；R8是烷基；m是0到3的整数。
• BOSE, A. K.;MANHAS, M. S.;GLOSH, M.;RAJU, V. S.;TABEI, KEIKO;URBANCZYK, L+, HETEROCYCLES, 30,(1990) N, C. 741-744
  作者：BOSE, A. K.、MANHAS, M. S.、GLOSH, M.、RAJU, V. S.、TABEI, KEIKO、URBANCZYK, L+

  DOI：——

  日期：——
• CUSHMAN M.; MADAJ E. J., J. ORG. CHEM., 52,(1987) N 5, 907-915
  作者：CUSHMAN M.、 MADAJ E. J.

  DOI：——

  日期：——
• TETRAHYDROISOQUINOLINONE DERIVATIVES AND THEIR USE IN THE INHIBITION OF THE HSP70 PROTEIN
  申请人：Holzgrabe, Ulrike

  公开号：EP3152193B1

  公开（公告）日：2018-03-28
• SELECTIVE AND DUAL-ACTION P53/MDM2/MDM4 ANTAGONISTS
  申请人：Doemling Alexander

  公开号：US20080280769A1

  公开（公告）日：2008-11-13

  A fragment-based strategy, involving “multicomponent reaction chemistry” (MCR), can identify novel chemotypes that disrupt the p53/MDM2 or p53/MDM4 complex employs. This approach uses high resolution structural information to delineate the region of a first protein or a ligand that is nestled within the binding pocket of a second target protein. The identified region is imported into a database containing MCR scaffolds to generate a virtual library of compounds, which subsequently are docked into the binding pocket of the target protein. Results from docking then are used to select compounds for synthesis and screening. A complementary, NMR-based methodology allows for screening the ability of compounds, selected using MCR, to disrupt the p53/MDM2 or p53/MDM4 complex.