N-[(2-ethylphenyl)methyl]naphthalen-1-amine | 1310480-69-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: N-[(2-ethylphenyl)methyl]naphthalen-1-amine
• CAS: 1310480-69-3
• 化学式: C₁₉H₁₉N
• 分子量: 261.367
• InChiKey: RGYIYWVELMZTSU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  12
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  N-[(2-ethylphenyl)methyl]naphthalen-1-amine 、 N,N-二甲基甲酰胺 在 氯化亚砜 、 吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 以83.13%的产率得到1-(2-ethylbenzyl)-3,3-dimethyl-1-(naphthalen-1-yl)urea
  参考文献：
  名称：

  Use of Quantitative Structure–Activity Relationship (QSAR) and ADMET prediction studies as screening methods for design of benzyl urea derivatives for anti-cancer activity

  摘要：

  2D and 3D quantitative structure--activity relationship studies have been carried out for establishing a correlation between the structural properties of benzyl urea derivatives and their anti-tumour activities. From this correlation, the new chemical entities were designed, and their activity and absorption, distribution, metabolism, excretion, and toxicity properties were also predicted. Finally, the most promising compounds from these screening were synthesized and biologically evaluated for their anti-cancer properties. Compound 1-(2, 4-dimethylphenyl)-3, 3-dimethyl-1-(2-nitrobenzyl) urea (7d) showed significant anti-proliferative activity (at 100 mu A mu g/mL) in human cancer cell lines-T-cell leukemia (Jurkat J6), myelogenous leukemia (K562), and breast cancer (MCF-7) compared to reference standard 5-flurouracil.

  DOI：

  10.3109/14756366.2010.506437
• 作为产物：
  描述：

  2-ethylbenzaldehyde 在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 生成 N-[(2-ethylphenyl)methyl]naphthalen-1-amine
  参考文献：
  名称：

  Use of Quantitative Structure–Activity Relationship (QSAR) and ADMET prediction studies as screening methods for design of benzyl urea derivatives for anti-cancer activity

  摘要：

  2D and 3D quantitative structure--activity relationship studies have been carried out for establishing a correlation between the structural properties of benzyl urea derivatives and their anti-tumour activities. From this correlation, the new chemical entities were designed, and their activity and absorption, distribution, metabolism, excretion, and toxicity properties were also predicted. Finally, the most promising compounds from these screening were synthesized and biologically evaluated for their anti-cancer properties. Compound 1-(2, 4-dimethylphenyl)-3, 3-dimethyl-1-(2-nitrobenzyl) urea (7d) showed significant anti-proliferative activity (at 100 mu A mu g/mL) in human cancer cell lines-T-cell leukemia (Jurkat J6), myelogenous leukemia (K562), and breast cancer (MCF-7) compared to reference standard 5-flurouracil.

  DOI：

  10.3109/14756366.2010.506437

文献信息

• Use of Quantitative Structure–Activity Relationship (QSAR) and ADMET prediction studies as screening methods for design of benzyl urea derivatives for anti-cancer activity
  作者：Deepak Lokwani、Shashikant Bhandari、Radha Pujari、Padma Shastri、Ganesh shelke、Vidya Pawar

  DOI：10.3109/14756366.2010.506437

  日期：2011.6.1

  2D and 3D quantitative structure--activity relationship studies have been carried out for establishing a correlation between the structural properties of benzyl urea derivatives and their anti-tumour activities. From this correlation, the new chemical entities were designed, and their activity and absorption, distribution, metabolism, excretion, and toxicity properties were also predicted. Finally, the most promising compounds from these screening were synthesized and biologically evaluated for their anti-cancer properties. Compound 1-(2, 4-dimethylphenyl)-3, 3-dimethyl-1-(2-nitrobenzyl) urea (7d) showed significant anti-proliferative activity (at 100 mu A mu g/mL) in human cancer cell lines-T-cell leukemia (Jurkat J6), myelogenous leukemia (K562), and breast cancer (MCF-7) compared to reference standard 5-flurouracil.