<2-(3-phenyl-2',4'-dioxo-5',6',7',8'-tetrahydrobenzothieno<2,3-d>-1'-pyrimidyl)propen-3-yl> disulfide | 120423-63-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并嘧啶酮衍生物
• 英文名称: <2-(3-phenyl-2',4'-dioxo-5',6',7',8'-tetrahydrobenzothieno<2,3-d>-1'-pyrimidyl)propen-3-yl> disulfide
• 英文别名: <2-(3-phenyl-2,4-dioxo-5,6,7,8-tetrahydrobenzothieno<2,3-d>pyrimid-1-yl)-propen-3-yl> disulfide；1,1'-(disulfanediyldiprop-1-ene-3,2-diyl)bis(3-phenyl-5,6,7,8-tetrahydrobenzo[b]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione)；1-[3-[2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)prop-2-enyldisulfanyl]prop-1-en-2-yl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
• CAS: 120423-63-4
• 化学式: C₃₈H₃₄N₄O₄S₄
• 分子量: 738.976
• InChiKey: VRRZTPARPAHYSO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.3
• 重原子数：
  50
• 可旋转键数：
  9
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  188
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2-mercapto-3-phenyl-4-oxo-3,4,5,6,7,8-hexahydrobenzothieno<2,3-d>pyrimidine sodium salt 在 碘 、 sodium acetate 作用下， 以 乙醇 、 水 、 溶剂黄146 、 二甲基亚砜 为溶剂， 反应 4.0h， 生成 <2-(3-phenyl-2',4'-dioxo-5',6',7',8'-tetrahydrobenzothieno<2,3-d>-1'-pyrimidyl)propen-3-yl> disulfide
  参考文献：
  名称：

  Thiazolo(oxazolo)thieno[b]pyrimidines. Preparation from 2-allylthio(oxy)thieno[2,3-d]pyrimidines and hydrolysis

  摘要：

  DOI：

  10.1007/bf00472400

文献信息

• Potekhin, K. A.; Maleev, A. V.; Struchkov, Yu. T., Doklady Chemistry, 1988, vol. 300, p. 175 - 178
  作者：Potekhin, K. A.、Maleev, A. V.、Struchkov, Yu. T.、Khripak, S. M.、Yakubets, V. I.、et al.

  DOI：——

  日期：——
• Quantitative structure-activity relationship study and directed synthesis of Thieno[2,3-d]pyrimidine-2,4-diones as monocarboxylate transporter 1 inhibitors
  作者：O. T. Devinyak、Mikh. V. Slivka、Mar. V. Slivka、V. M. Vais、V. G. Lendel

  DOI：10.1007/s00044-011-9748-4

  日期：2012.9

  The aim of any quantitative structure-activity relationship (QSAR) study is not only to reveal relationships between structure of molecules and their biological activity, but also to explain it within the bounds of theoretical conceptions and to use the obtained model for prediction of properties of new compounds. That provides possibility to execute directed synthesis of new compounds with required biological activities. Monocarboxylate transporter 1 (MCT1) is one of the targets in a search for new immune response modulating and antitumor agents. In the present study, QSAR model for MCT1 binding affinity is developed. Decisive influence of relative negative partial charge, solvation energy, and radius of gyration on MCT1 inhibition has been detected. Theoretical explanation of the obtained model is given, and biological activity prediction for a series of N-vinyl derivatives of thieno[2,3-d]pyrimidine-2,4-dione is made. Directed synthesis of three leading compounds has been executed according to prediction results.