(1R,3aS,3bS,13aR,13bS,15aR)-13a,15a-dimethyl-1-((R)-6-methylheptan-2-yl)-10-phenyl-7-(m-tolyl)-1,2,3,3a,3b,4,5,7,13,13a,13b,14,15,15a-tetradecahydro-9H-cyclopenta[5,6]naphtho[1,2-g]pyrimido[4,5-b]quinoline-9,11(10H)-dione | 1079130-31-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: (1R,3aS,3bS,13aR,13bS,15aR)-13a,15a-dimethyl-1-((R)-6-methylheptan-2-yl)-10-phenyl-7-(m-tolyl)-1,2,3,3a,3b,4,5,7,13,13a,13b,14,15,15a-tetradecahydro-9H-cyclopenta[5,6]naphtho[1,2-g]pyrimido[4,5-b]quinoline-9,11(10H)-dione
• CAS: 1079130-31-6
• 化学式: C₄₅H₅₅N₃O₂
• 分子量: 669.951
• InChiKey: HOMZYHKUWPANKE-ICGHSBJYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.06
• 重原子数：
  50.0
• 可旋转键数：
  7.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  56.89
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  3-phenyl-6-(m-tolylamino)pyrimidine-2,4(1H,3H)-dione 、 2-Hydroxymethylen-cholest-4-en-3-on 在 对甲苯磺酸 作用下， 以 二苯醚 为溶剂， 反应 0.75h， 以35%的产率得到(1R,3aS,3bS,13aR,13bS,15aR)-13a,15a-dimethyl-1-((R)-6-methylheptan-2-yl)-10-phenyl-7-(m-tolyl)-1,2,3,3a,3b,4,5,7,13,13a,13b,14,15,15a-tetradecahydro-9H-cyclopenta[5,6]naphtho[1,2-g]pyrimido[4,5-b]quinoline-9,11(10H)-dione
  参考文献：
  名称：

  Synthesis, biological active molecular design, and molecular docking study of novel deazaflavin–cholestane hybrid compounds

  摘要：

  Novel deazaflavin-cholestane hybrid compounds, 3',8'-disubstituted-5'-deazacholest-2,4-dieno[2,3g] pteridine-2',4'(3'H, 8'H)-diones, have been synthesized by condensation reaction between 6-(monosubstituted amino)-pyrimidin-2,4(1H,3H)-diones and 2-hydroxymethylenecholest-4-en-3-one in presence of p-toluenesulfonic acid monohydrate and diphenyl ether. The antitumor activities against human tumor cell lines (CCRF-HSB-2 and KB cells) have been investigated in vitro, and many of these compounds showed promising antitumor activities. Furthermore, molecular docking study using LigandFit within the software package Discovery Studio 1.7 was done for lead optimization of these compounds as potential PTK inhibitors. In general, all of the synthesized steroid-hybrid compounds showed good binding affinities into PTK (PDB code: 1t46). (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.07.089