JCC76 | 1021926-22-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: JCC76
• 英文别名: N-(3-(2,5-dimethylbenzyloxy)-4-(methylmethylsulfonamido)phenyl)cyclohexanecarboxamide；cyclohexanecarboxylic acid [3-(2,5-dimethyl-benzyloxy)-4-((methanesulfonyl)(methyl)amino)phenyl]amide；N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]cyclohexanecarboxamide
• CAS: 1021926-22-6
• 化学式: C₂₄H₃₂N₂O₄S
• 分子量: 444.595
• InChiKey: NLBGXSHIKISRHR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  31
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  84.1
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  N-[4-amino-2-[(2,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanesulfonamide 、 环己甲酰氯 在 potassium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 以99%的产率得到JCC76
  参考文献：
  名称：

  Lead optimization of COX-2 inhibitor nimesulide analogs to overcome aromatase inhibitor resistance in breast cancer cells

  摘要：

  A series of COX-2 selective inhibitor nimesulide derivatives were synthesized. Their anti-cell proliferation activities were evaluated with a long-term estrogen deprived MCF-7aro (LTEDaro) breast cancer cell line, which is the biological model of aromatase inhibitor resistance for hormone-dependent breast cancer. Compared to nimesulide which inhibited LTEDaro cell proliferation with an IC50 at 170.30 mu M, several new compounds showed IC50 close to 1.0 mu M. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.109