3-Amino-5-(4-dimethylaminobenzyliden)rhodanin | 35533-27-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3-Amino-5-(4-dimethylaminobenzyliden)rhodanin
• 英文别名: 3-Amino-5-[1-(4-dimethylamino-phenyl)-meth-(Z)-ylidene]-2-thioxo-thiazolidin-4-one；(5Z)-3-amino-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• CAS: 35533-27-8
• 化学式: C₁₂H₁₃N₃OS₂
• 分子量: 279.387
• InChiKey: MJJWOSCRHBZMCX-YFHOEESVSA-N

物化性质

• 沸点：
  462.9±55.0 °C(Predicted)
• 密度：
  1.42±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  107
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  3-Amino-5-(4-dimethylaminobenzyliden)rhodanin 、 甲酸 以75%的产率得到
  参考文献：
  名称：

  MIKITENKO E. K.; POMAHOB N. N., DOKL. AN USSR, 1980, B, HO 10, 57-60

  摘要：

  DOI：
• 作为产物：
  描述：

  N-氨基绕丹宁 、 对二甲氨基苯甲醛 在 sodium acetate 作用下， 以 甲醇 为溶剂， 反应 0.42h， 以48%的产率得到3-Amino-5-(4-dimethylaminobenzyliden)rhodanin
  参考文献：
  名称：

  SAR and Mode of Action of Novel Non-Nucleoside Inhibitors of Hepatitis C NS5b RNA Polymerase

  摘要：

  Novel non-nucleoside inhibitors of the HCV RNA polymerase (NS5b) with sub-micromolar biochemical potency have been identified which are selective for the inhibition of HCV NS5b over other polymerases. The structures of the complexes formed between several of these inhibitors and HCV NS5b were determined by X-ray crystallography, and the inhibitors were found to bind in an allosteric binding site separate from the active site. Structure-activity relationships and structural studies have identified the mechanism of action for compounds in this series, several of which possess drug-like properties, as unique, reversible, covalent inhibitors of HCV NS5b.

  DOI：

  10.1021/jm050859x

文献信息

• SAR and Mode of Action of Novel Non-Nucleoside Inhibitors of Hepatitis C NS5b RNA Polymerase
  作者：Jay P. Powers、Derek E. Piper、Yang Li、Veronica Mayorga、John Anzola、James M. Chen、Juan C. Jaen、Gary Lee、Jinqian Liu、M. Greg Peterson、George R. Tonn、Qiuping Ye、Nigel P. C. Walker、Zhulun Wang

  DOI：10.1021/jm050859x

  日期：2006.2.1

  Novel non-nucleoside inhibitors of the HCV RNA polymerase (NS5b) with sub-micromolar biochemical potency have been identified which are selective for the inhibition of HCV NS5b over other polymerases. The structures of the complexes formed between several of these inhibitors and HCV NS5b were determined by X-ray crystallography, and the inhibitors were found to bind in an allosteric binding site separate from the active site. Structure-activity relationships and structural studies have identified the mechanism of action for compounds in this series, several of which possess drug-like properties, as unique, reversible, covalent inhibitors of HCV NS5b.
• MIKITENKO E. K.; POMAHOB N. N., DOKL. AN USSR, 1980, B, HO 10, 57-60
  作者：MIKITENKO E. K.、 POMAHOB N. N.

  DOI：——

  日期：——