4-(((4S,6aR,6bS,8aS,12aS,12bR)-6a,8a-dimethyl-9-phenyl-1,3,4,5,6,6a,6b,7,8,8a,9,12,12a,12b-tetradecahydronaphtho[2',1':4,5]indeno[1,2-c]pyrazol-4-yl)oxy)-2,2-dimethyl-4-oxobutanoic acid | 1312597-49-1

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 4-(((4S,6aR,6bS,8aS,12aS,12bR)-6a,8a-dimethyl-9-phenyl-1,3,4,5,6,6a,6b,7,8,8a,9,12,12a,12b-tetradecahydronaphtho[2',1':4,5]indeno[1,2-c]pyrazol-4-yl)oxy)-2,2-dimethyl-4-oxobutanoic acid
• CAS: 1312597-49-1
• 化学式: C₃₂H₄₀N₂O₄
• 分子量: 516.681
• InChiKey: NZHGKANJYCYQTP-MRNUSJQKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.26
• 重原子数：
  38.0
• 可旋转键数：
  5.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  81.42
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  2,2-二甲基琥珀酸酐 、 2'-phenyl-2'H-androsta-5,16-dieno[17,16-c]pyrazole-3β-ol 在 吡啶 、 4-二甲氨基吡啶 作用下， 以 乙醇 为溶剂， 以91.6%的产率得到4-(((4S,6aR,6bS,8aS,12aS,12bR)-6a,8a-dimethyl-9-phenyl-1,3,4,5,6,6a,6b,7,8,8a,9,12,12a,12b-tetradecahydronaphtho[2',1':4,5]indeno[1,2-c]pyrazol-4-yl)oxy)-2,2-dimethyl-4-oxobutanoic acid
  参考文献：
  名称：

  Synthesis and VEGF inhibitory activity of 16,17-pyrazo-annulated steroids

  摘要：

  Eight 16,17-pyrazo-annulated steroidal derivatives were synthesized and evaluated in vitro vascular endothelial growth factor (VEGF) inhibitory activity with 2-methoxyestradiol (2-ME) as the reference compound. Most of the compounds showed potent VEGF inhibitory activity with EC50 values of micromolar or submicromolar range. Among them, the compounds 3 and 8 exhibited similar EC50 values and obviously better TI values compared with 2-ME. (C) 2010 Ying Chen. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2010.12.043