3,5-Diethyl-4-[6-(4-methylsulfanyl-phenoxy)-hexyl]-isoxazole | 98263-52-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 3,5-Diethyl-4-[6-(4-methylsulfanyl-phenoxy)-hexyl]-isoxazole
• 英文别名: 3,5-Diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]isoxazole；3,5-diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]-1,2-oxazole
• CAS: 98263-52-6
• 化学式: C₂₀H₂₉NO₂S
• 分子量: 347.522
• InChiKey: HYVJRPJSEKQVNM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  24
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  60.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-[6-(4-Methylthiophenoxy)hexyl]-3,5-heptanedione 在 盐酸羟胺 、 sodium acetate 作用下， 以 乙醇 、 水 为溶剂， 反应 18.0h， 以86%的产率得到3,5-Diethyl-4-[6-(4-methylsulfanyl-phenoxy)-hexyl]-isoxazole
  参考文献：
  名称：

  Ellipticine derivatives with an affinity to the estrogen receptor. An approach to develop intercalating drugs with a specific effect on the hormone-dependent breast cancer

  摘要：

  In order to obtain breast tumor directed agents, we have prepared mixed compounds using estradiol or (E)-clomiphene as specific vectors of the breast tissue and a DNA intercalator from the ellipticine series as the cytotoxic agent. Among the newly synthesized ellipticine derivatives, only the 2-[3-aza-5-(3,17 beta-dihydroxy-1,3,5-estratrien-17 alpha-yl)-4-oxopentamethylene]ellipticinium bromide shows the desired properties, DNA intercalation and affinity for estrogen receptor. Competition experiments with estradiol on the hormone-dependent human MCF-7 breast cancer cell line demonstrate that a transport by the estrogen receptor system is not involved in the antitumor activity of derivative 24.

  DOI：

  10.1021/jm00383a011

文献信息

• DIANA, G. D.;MCKINLAY, M. A.;BRISSON, C. J.;ZALAY, E. S.;MIRALLES, J. V.;+, J. MED. CHEM., 1985, 28, N 6, 748-752
  作者：DIANA, G. D.、MCKINLAY, M. A.、BRISSON, C. J.、ZALAY, E. S.、MIRALLES, J. V.、+

  DOI：——

  日期：——