Pentanoic acid, 5-((((3-((6-(2-chlorophenyl)-7,10-dihydro-1,4-dimethyl-4H-pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-9(8H)-yl)methyl)phenyl)-3-pyridinylmethylene)amino)oxy)-, ethyl ester | 218152-82-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻烯杂卓类
• 英文名称: Pentanoic acid, 5-((((3-((6-(2-chlorophenyl)-7,10-dihydro-1,4-dimethyl-4H-pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-9(8H)-yl)methyl)phenyl)-3-pyridinylmethylene)amino)oxy)-, ethyl ester
• 英文别名: ethyl 5-[[[3-[[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]methyl]phenyl]-pyridin-3-ylmethylidene]amino]oxypentanoate
• CAS: 218152-82-0
• 化学式: C₃₉H₄₀ClN₇O₃S
• 分子量: 722.311
• InChiKey: DNRNTTDVQRLAPY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  51
• 可旋转键数：
  13
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  135
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  (E/Z)-5-[[[3-(hydroxymethyl)-phenyl-3-pyridyl]methylene]aminooxy]pentanoic acid ethyl ester 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 Pentanoic acid, 5-((((3-((6-(2-chlorophenyl)-7,10-dihydro-1,4-dimethyl-4H-pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-9(8H)-yl)methyl)phenyl)-3-pyridinylmethylene)amino)oxy)-, ethyl ester
  参考文献：
  名称：

  Novel Agents Combining Platelet Activating Factor (PAF) Receptor Antagonist with Thromboxane Synthase Inhibitor (TxSI)

  摘要：

  Compounds 1 or 2 which possess dual-acting PAF antagonist/TxSI in a previous paper were modified and evaluated for the dual-acting activity. It was found that several compounds were potent dual-acting PAF antagonist/TxSI in and ex vivo. 6-(2-Chlorophenyl)-3-[4-[(E /Z)-6-ethoxvcarbonyl-1-(3-pyridyl)-1-hexenyl]phenylmethyl]-8,11-dimethyl-2,3.4,5-tetrahydro-8H-pyrido[4',3': 4.5]thieno[3.2-f][1,2,4]triazolo[4,3-a][1.4]diazepine (12) is excellent orally dual-acting PAF antagonist/TxSI. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00005-7

文献信息

• Syntheses and bioactivities of novel carbamates combining platelet activating factor (PAF) receptor antagonist with thromboxane synthase inhibitor (TxSI)
  作者：Masakazu Fujita、Taketsugu Seki

  DOI：10.1016/s0960-894x(02)00186-5

  日期：2002.5

  Synthesis of carbarnates 3b which possess dual-acting PAF antagonist/TxSI using unstable esters 1, diazepines 2, K2CO3 and 18-crown-6 is described. (C) 2002 Published by Elsevier Science Ltd.
• Novel Agents Combining Platelet Activating Factor (PAF) Receptor Antagonist with Thromboxane Synthase Inhibitor (TxSI)
  作者：Masakazu Fujita、Taketsugu Seki、Haruaki Inada、Kazuhiro Shimizu、Akane Takahama、Tetsuro Sano

  DOI：10.1016/s0960-894x(02)00005-7

  日期：2002.3

  Compounds 1 or 2 which possess dual-acting PAF antagonist/TxSI in a previous paper were modified and evaluated for the dual-acting activity. It was found that several compounds were potent dual-acting PAF antagonist/TxSI in and ex vivo. 6-(2-Chlorophenyl)-3-[4-[(E /Z)-6-ethoxvcarbonyl-1-(3-pyridyl)-1-hexenyl]phenylmethyl]-8,11-dimethyl-2,3.4,5-tetrahydro-8H-pyrido[4',3': 4.5]thieno[3.2-f][1,2,4]triazolo[4,3-a][1.4]diazepine (12) is excellent orally dual-acting PAF antagonist/TxSI. (C) 2002 Elsevier Science Ltd. All rights reserved.