1-Hydroxy-2-[(4-hydroxyphenyl)methylideneamino]guanidine | 398134-34-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 1-Hydroxy-2-[(4-hydroxyphenyl)methylideneamino]guanidine
• CAS: 398134-34-4
• 化学式: C₈H₁₀N₄O₂
• 分子量: 194.193
• InChiKey: QUBAJXFKYCMGJT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  103
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1-氨基-3-羟基胍 、 对羟基苯甲醛 以 甲醇 为溶剂， 反应 3.0h， 以62%的产率得到1-Hydroxy-2-[(4-hydroxyphenyl)methylideneamino]guanidine
  参考文献：
  名称：

  N-Hydroxy-N′-aminoguanidines as anti-cancer lead molecule: QSAR, synthesis and biological evaluation

  摘要：

  The intrinsic pharmacophore model (r(pred)(2) and r(m)(2) of 0.858 and 0.725) has been developed and used as a query to screen in-house built library based on N-hydroxy-N'-aminoguanidine (HAG) analogs. The pharmacophoric modeled based HITs were synthesized and evaluated for anticancer activity and cytotoxicity. One of the compounds (15) appeared as promising lead candidate with an IC50 value of 11 mu M yielded in HL-60 promyelocytic leukemia cells. Compound 15 reveals significantly lower cytotoxicity against HeLa and Vero cell with CC50 values of more than 100 mu M. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.04.009