3β-hydroxy-5-en-7'-(2-pyridyl)androstano[17,16-d][1,2,4]triazolo[1,5-a]pyrimidine | 1374034-07-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三唑并嘧啶类
• 英文名称: 3β-hydroxy-5-en-7'-(2-pyridyl)androstano[17,16-d][1,2,4]triazolo[1,5-a]pyrimidine
• CAS: 1374034-07-7
• 化学式: C₂₇H₃₁N₅O
• 分子量: 441.576
• InChiKey: QQNPXXYVPYAGRQ-QQHPZGFKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.52
• 重原子数：
  33.0
• 可旋转键数：
  1.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  76.2
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  3-氨基-1,2,4-三氮唑 、 (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one 在 potassium tert-butylate 作用下， 以 正丁醇 为溶剂， 反应 30.0h， 以83%的产率得到3β-hydroxy-5-en-7'-(2-pyridyl)androstano[17,16-d][1,2,4]triazolo[1,5-a]pyrimidine
  参考文献：
  名称：

  Synthesis and biological evaluation of novel steroidal[17,16-d][1,2,4]triazolo[1,5-a]pyrimidines

  摘要：

  The preparation of steroidal[17,16-d][1,2,4]triazolo[1,5-a]pyrimidines and their biological evaluation as potential anticancer agents are herein reported. These novel heterosteroids (2, 4) were prepared through the condensation reaction of 3-amino-1,2,4-triazole with 16-arylidene-17-ketosteroids (1, 3). All the synthesized compounds were evaluated for their anticancer activity in vitro against PC-3 (human prostatic carcinoma), MCF-7 (human breast carcinoma) and EC9706 (human esophageal carcinoma) cell lines. Among the screened compounds, 2i, 2n and 4f showed significant inhibitory activity against all the three human cell lines. (c) 2012 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2012.03.002