3-(2,4-dichlorophenyl)-6-phenethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | 128032-43-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(2,4-dichlorophenyl)-6-phenethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 英文别名: 3-(2,4-Dichlorophenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• CAS: 128032-43-9
• 化学式: C₁₇H₁₂Cl₂N₄S
• 分子量: 375.281
• InChiKey: DFCKHQPHQUEHMH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  71.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-氨基-5-(2,4-二氯苯基)-4H-[1,2,4]噻唑-3-硫醇 、 3-苯基丙酸 在 三氯氧磷 作用下， 反应 1.0h， 以85%的产率得到3-(2,4-dichlorophenyl)-6-phenethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
  参考文献：
  名称：

  Gogoi; Kataky, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1990, vol. 29, # 2, p. 176 - 177

  摘要：

  DOI：

文献信息

• Gogol, Probin C.; Kataky, Jibon C. S., Heterocycles, 1990, vol. 31, # 12, p. 2147 - 2152
  作者：Gogol, Probin C.、Kataky, Jibon C. S.

  DOI：——

  日期：——
• Novel Lead Structures for p38 MAP Kinase via FieldScreen Virtual Screening
  作者：Timothy J. Cheeseright、Melanie Holm、Frank Lehmann、Sabine Luik、Marcia Göttert、James L. Melville、Stefan Laufer

  DOI：10.1021/jm801399r

  日期：2009.7.23

  p38 MAP kinase has received considerable interest in the pharmaceutical industry and remains a valid and interesting target for the treatment of inflammation. To discover novel p38 inhibitors, we applied the ligand-based virtual screening technique, FieldScreen, to 1.2 million commercially available compounds. Fifty-eight diverse compounds were selected for biological analysis, using molecular field similarity to known inhibitors, while explicitly removing any structure that shared a scaffold with previously reported p38 inhibitors. Of these, 11 (19%) showed >= 20% inhibition of p38 at 10 mu M. We chose to prepare analogues of two distinct chemical series resulting in a potential lead compound with pIC(50) of 6.4. Modeling of SAR using FieldAlign, a ligand alignment protocol, was used to rationalize the SAR of the series of thiadiazole based inhibitors.
• GOGOI, P. C.;KATAKY, J. C. S., INDIAN J. CHEM. B, 29,(1990) N, C. 176-177
  作者：GOGOI, P. C.、KATAKY, J. C. S.

  DOI：——

  日期：——
• GOGOL, PROBIN C.;KATAKY, JIBON C. S., HETEROCYCLES, 31,(1990) N2, C. 2147-2152
  作者：GOGOL, PROBIN C.、KATAKY, JIBON C. S.

  DOI：——

  日期：——