| 1233480-55-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• CAS: 1233480-55-1
• 化学式: C₃₀H₂₅FN₆O₄
• 分子量: 552.565
• InChiKey: JWALCFOAEPZSCR-MXAYSNPKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.99
• 重原子数：
  41.0
• 可旋转键数：
  5.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  123.16
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  1-(3-oxo-2,3-dihydrobenzofuran-5-yl)-3-(pyridin-3-yl)urea 、 7-fluoro-5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-3-carbaldehyde 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  5-Ureidobenzofuranone indoles as potent and efficacious inhibitors of PI3 kinase-α and mTOR for the treatment of breast cancer

  摘要：

  A series of 5-ureidobenzofuran-3-one indoles as potent inhibitors of PI3K alpha and mTOR has been developed. The best potency in cells was obtained when the urea group was extended to a 4-[2-(dimethylamino)ethyl]methylamino amidophenyl group. A 7-fluoro group on the indole ring also enhanced cellular potency. Compound 18i, incorporating the optimal functional groups, showed high potency in cellular lines and was further studied in vivo. It was able to inhibit the biomarker phosphorylation for 8 h when dosed at 25 mg/kg iv. In the MDA-MB-361 breast cancer model, it shrank the tumor size remarkably when dosed at 25 mg/kg iv on days 1, 5, and 9. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.139