1-ethyl-4-methyl-1H-pyrazole-3-carbaldehyde | 1853219-36-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-ethyl-4-methyl-1H-pyrazole-3-carbaldehyde
• 英文别名: 1-ethyl-4-methylpyrazole-3-carbaldehyde
• CAS: 1853219-36-9
• 化学式: C₇H₁₀N₂O
• 分子量: 138.169
• InChiKey: LAOHMSDIJUVRNT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  34.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-Amino-N-2-naphthalenylbenzamide 、 1-ethyl-4-methyl-1H-pyrazole-3-carbaldehyde 以 1,2-二氯乙烷 为溶剂， 反应 0.17h， 生成
  参考文献：
  名称：

  Synthesis of New Congeners of 1-methyl-3-aminoisoquinolines, Evaluation of Their Cytotoxic Activity,In SilicoandIn VitroStudy of Their Molecular Targets as PDE4B

  摘要：

  To examine the cytotoxic activity of congeners of 3‐amino‐isoquinoline, we performed the phenotypic screening using panel of 60 cell lines and found that (N‐(6,7‐dimethoxy‐1‐methyl‐isoquinolin‐3‐yl)‐4‐{[(1‐ethyl‐4‐methyl‐1H‐pyrazol‐3‐yl)methyl]amino}benzamide (4d)) exhibited the significant effect against different tumor cell lines while showing the high activity toward human colorectal cancer HCT‐116 cells (IC50 = 18 μm) and human breast cancer T‐47D cells (GI50 = 1.9 μm). Virtual screening indicated that these compounds target protein kinases and phosphodiesterases (PDE). However, wet screening among panel of protein kinases did not show any significant activity. By contrast, 50 μm of 4c and 4d inhibited the growth of HKe3‐mtKRAS spheroids in the 3D floating (3DF) culture suggesting that 4c and 4d target PDE4B which is selectively upregulated by mtKRAS in 3DF culture.

  DOI：

  10.1111/cbdd.12691