(11aS)-8-(3-[(2,6-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-5-isoxazolyl]phenyl)oxy]propoxy)-7-methoxy-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one | 1189742-21-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: (11aS)-8-(3-[(2,6-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-5-isoxazolyl]phenyl)oxy]propoxy)-7-methoxy-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one
• 英文别名: (6aS)-3-[3-[2,6-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• CAS: 1189742-21-9
• 化学式: C₃₆H₄₁N₃O₁₀
• 分子量: 675.736
• InChiKey: XHOSSGUWGXMVSN-DCCUJTHKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  49
• 可旋转键数：
  14
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  128
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  [2-amino-4-(3-{2,6-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-5-isoxazolyl]phenoxy}propoxy)-5-methoxy-phenyl]{(2S)-2-[di(ethylsulfanyl)methyl]tetrahydro-1H-1-pyrrolyl}methanone 在 calcium carbonate 、 mercury dichloride 作用下， 以 水 、 乙腈 为溶剂， 以58%的产率得到(11aS)-8-(3-[(2,6-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-5-isoxazolyl]phenyl)oxy]propoxy)-7-methoxy-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one
  参考文献：
  名称：

  [EN] ISOXAZOLINE LINKED PYRROLO[2,1-HYBRIDES DE PYRROLO[2,1-Q[1.^BENZODIAZÉPINE LIÉS À L'ISOXAZOLINE EN TANT QU'AGENTS ANTI-CANCÉREUX POTENTIELS ET LEURS PROCÉDÉS DE FABRICATION20091001WO2005063759A1COUNCIL SCIENT IND RES [IN]200507142613214A1-23AWO2008020455A2COUNCIL SCIENT IND RES [IN]20080221221A1-23AKAMAL A ET AL: "Synthesis and biological activity of fluoroquinolone-pyrrolo[2,1-c][1 ,4]benzodiazepine conjugates", BIOORGANIC & MEDICINAL CHEMISTRY, ELSEVIER SCIENCE LTD, GB, vol. 13, no. 6, 15 March 2005 (2005-03-15), pages 2021 - 2029, XP004759003, ISSN: 0968-0896KAMAL A ET ALSynthesis and biological activity of fluoroquinolone-pyrrolo[2,1-c][1 ,4]benzodiazepine conjugatesBIOORGANIC & MEDICINAL CHEMISTRY, ELSEVIER SCIENCE LTD, GB200503151360968-08962021202920221,22, 3A-B, 4, 6A-CA1-23AWO2006070380A1COUNCIL SCIENT IND RES [IN]20060706121A1-23ASIMONI, D., GRISOLIA, G., GIANNINI, G., ROBERTI, M., RONDANIN, R., PICCAGLI, L., BARUCHELLO, R., ROSSI, M., ROMAGNOLI, R., INVIDIA, J. MED. CHEM., vol. 48, 2005, pages 723SIMONI, D., GRISOLIA, G., GIANNINI, G., ROBERTI, M., RONDANIN, R., PICCAGLI, L., BARUCHELLO, R., ROSSI, M., ROMAGNOLI, R., INVIDIAJ. MED. CHEM.200548723THURSTON, D. E., MORRIS, S. J., CHEM. COMMUN., 1996, pages 563 - 565THURSTON, D. E., MORRIS, S. J.CHEM. COMMUN.1996563565
  [FR] HYBRIDES DE PYRROLO[2,1-Q[1.^BENZODIAZÉPINE LIÉS À L'ISOXAZOLINE EN TANT QU'AGENTS ANTI-CANCÉREUX POTENTIELS ET LEURS PROCÉDÉS DE FABRICATION

  摘要：

  本发明提供了通式（5a-d）和（9a-h）的化合物，可作为潜在的抗人类癌细胞系抗肿瘤剂。本发明还提供了一种制备通式（5a-d）和（9a-h）的吡咯并[2,1-c][1,4]苯并二氮杂环杂合物的方法。

  公开号：

  WO2009118748A1

文献信息

• ISOXAZOLINE LINKED PYRROLO [2,1-C][1,4]BENZODIAZEPINE HYBRIDS AS POTENTIAL ANTICANCER AGENTS AND THE PROCESS FOR PREPARATTION THEREOF
  申请人：Council of Scientific & Industrial Research

  公开号：EP2271648B1

  公开（公告）日：2013-02-13
• Isoxazoline linked pyrrolo[2,1-c][1,4]benzodiazepine hybrids as potential anticancer agents and the process for preparation thereof
  申请人：Ahmed Kamal

  公开号：US20110118237A1

  公开（公告）日：2011-05-19

  The present invention provides compounds of general formula (5a-d) and (9a-h) useful as potential antitumour agents against human cancer cell lines. The present invention also provides a process for the preparation of pyrrolo [2,1-c][1,4]benzodiazepine hybrids of general formula (5a-d) and (9a-h).
• US8372831B2
  申请人：——

  公开号：US8372831B2

  公开（公告）日：2013-02-12
• [EN] ISOXAZOLINE LINKED PYRROLO[2,1-HYBRIDES DE PYRROLO[2,1-Q[1.^BENZODIAZÉPINE LIÉS À L'ISOXAZOLINE EN TANT QU'AGENTS ANTI-CANCÉREUX POTENTIELS ET LEURS PROCÉDÉS DE FABRICATION20091001WO2005063759A1COUNCIL SCIENT IND RES [IN]200507142613214A1-23AWO2008020455A2COUNCIL SCIENT IND RES [IN]20080221221A1-23AKAMAL A ET AL: "Synthesis and biological activity of fluoroquinolone-pyrrolo[2,1-c][1 ,4]benzodiazepine conjugates", BIOORGANIC & MEDICINAL CHEMISTRY, ELSEVIER SCIENCE LTD, GB, vol. 13, no. 6, 15 March 2005 (2005-03-15), pages 2021 - 2029, XP004759003, ISSN: 0968-0896KAMAL A ET ALSynthesis and biological activity of fluoroquinolone-pyrrolo[2,1-c][1 ,4]benzodiazepine conjugatesBIOORGANIC & MEDICINAL CHEMISTRY, ELSEVIER SCIENCE LTD, GB200503151360968-08962021202920221,22, 3A-B, 4, 6A-CA1-23AWO2006070380A1COUNCIL SCIENT IND RES [IN]20060706121A1-23ASIMONI, D., GRISOLIA, G., GIANNINI, G., ROBERTI, M., RONDANIN, R., PICCAGLI, L., BARUCHELLO, R., ROSSI, M., ROMAGNOLI, R., INVIDIA, J. MED. CHEM., vol. 48, 2005, pages 723SIMONI, D., GRISOLIA, G., GIANNINI, G., ROBERTI, M., RONDANIN, R., PICCAGLI, L., BARUCHELLO, R., ROSSI, M., ROMAGNOLI, R., INVIDIAJ. MED. CHEM.200548723THURSTON, D. E., MORRIS, S. J., CHEM. COMMUN., 1996, pages 563 - 565THURSTON, D. E., MORRIS, S. J.CHEM. COMMUN.1996563565<br/>[FR] HYBRIDES DE PYRROLO[2,1-Q[1.^BENZODIAZÉPINE LIÉS À L'ISOXAZOLINE EN TANT QU'AGENTS ANTI-CANCÉREUX POTENTIELS ET LEURS PROCÉDÉS DE FABRICATION
  申请人：COUNCIL SCIENT IND RES

  公开号：WO2009118748A1

  公开（公告）日：2009-10-01

  The present invention provides compounds of general formula (5a-d) and (9a-h) useful as potential antitumour agents against human cancer cell lines. The present invention also provides a process for the preparation of pyrrolo [2,1- c][1,4]benzodiazepine hybrids of general formula (5a-d) and (9a-h).

  本发明提供了通式（5a-d）和（9a-h）的化合物，可作为潜在的抗人类癌细胞系抗肿瘤剂。本发明还提供了一种制备通式（5a-d）和（9a-h）的吡咯并[2,1-c][1,4]苯并二氮杂环杂合物的方法。