| 903568-12-7

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• CAS: 903568-12-7
• 化学式: C₁₂H₁₂N₂O₂S₂
• 分子量: 280.371
• InChiKey: VZULHIOHHLWXID-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.97
• 重原子数：
  18.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  65.21
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 氢氧化钾 作用下， 以 甲醇 为溶剂， 以87%的产率得到5-((2-aminothiazol-5-yl)thio)-2-methylbenzoic acid
  参考文献：
  名称：

  Identification of 2-amino-5-(thioaryl)thiazoles as inhibitors of nerve growth factor receptor TrkA

  摘要：

  2-Amino-5-(thioaryl)thiazoles are potent inhibitors of TrkA (e.g., 20h, TrkA IC50 = 0.6 nM) that show anti-proliferative effect in cellular assays. A proposed inhibitor binding mode to TrkA active site is consistent with key SAR observations. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.11.076
• 作为产物：
  描述：

  甲醇 、 2-氨基-5-溴噻唑 、 5-mercapto-2-methyl-benzoic acid 在 sodium methylate 、 盐酸 作用下， 以 甲醇 、 1,4-二氧六环 为溶剂， 生成
  参考文献：
  名称：

  Discovery and SAR of 2-amino-5-(thioaryl)thiazoles as potent and selective Itk inhibitors

  摘要：

  A series of structurally novel aminothiazole based small molecule inhibitors of Itk were prepared to elucidate their structure-activity relationships (SARs), selectivity, and cell activity in inhibiting IL-2 secretion in a Jurkat T-cell assay. Compound 3 is identified as a potent and selective Itk inhibitor which inhibits anti-TCR antibody induced IL-2 production in mice in vivo and was previously reported to reduce lung inflammation in a mouse model of ovalbumin induced allergy/asthma. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.060