ethyl 2-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-5-(4-phenoxybutyl)thiazole-4-carboxylate | 1588535-00-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: ethyl 2-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-5-(4-phenoxybutyl)thiazole-4-carboxylate
• CAS: 1588535-00-5
• 化学式: C₃₃H₃₂N₄O₄S₂
• 分子量: 612.773
• InChiKey: AEKJWNKQGMOJNS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.15
• 重原子数：
  43.0
• 可旋转键数：
  11.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  93.65
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  ethyl 2-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-5-(4-phenoxybutyl)thiazole-4-carboxylate 在 盐酸 作用下， 以 水 为溶剂， 生成 2-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-5-(4-phenoxybutyl)thiazole-4-carboxylic acid
  参考文献：
  名称：

  Structure-Guided Rescaffolding of Selective Antagonists of BCL-X_L

  摘要：

  Because of the promise of BCL-2 antagonists in combating chronic lymphocytic leukemia (CLL) and non-Hodgkin's lymphoma (NHL), interest in additional selective antagonists of antiapoptotic proteins has grown. Beginning with a series of selective, potent BCL-X-L antagonists containing an undesirable hydrazone functionality, in silico design and X-ray crystallography were utilized to develop alternative scaffolds that retained the selectivity and potency of the starting compounds.

  DOI：

  10.1021/ml500030p
• 作为产物：
  描述：

  ethyl 2-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-5-(4-chlorobutyl)thiazole-4-carboxylate 在 sodium hydride 、 sodium iodide 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 6.08h， 生成 ethyl 2-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-5-(4-phenoxybutyl)thiazole-4-carboxylate
  参考文献：
  名称：

  Structure-Guided Rescaffolding of Selective Antagonists of BCL-X_L

  摘要：

  Because of the promise of BCL-2 antagonists in combating chronic lymphocytic leukemia (CLL) and non-Hodgkin's lymphoma (NHL), interest in additional selective antagonists of antiapoptotic proteins has grown. Beginning with a series of selective, potent BCL-X-L antagonists containing an undesirable hydrazone functionality, in silico design and X-ray crystallography were utilized to develop alternative scaffolds that retained the selectivity and potency of the starting compounds.

  DOI：

  10.1021/ml500030p