(5aS,6aR,7aS,8S,8aR)-8-Hydroxy-2-phenyl-hexahydro-7-oxa-2,3a,8b-triaza-cyclopenta[a]cyclopropa[g]naphthalene-1,3,6-trione 6-{O-[(2R,3S,6S)-3-(4-methoxy-phenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-ylmethyl]-oxime} | 1119-06-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: (5aS,6aR,7aS,8S,8aR)-8-Hydroxy-2-phenyl-hexahydro-7-oxa-2,3a,8b-triaza-cyclopenta[a]cyclopropa[g]naphthalene-1,3,6-trione 6-{O-[(2R,3S,6S)-3-(4-methoxy-phenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-ylmethyl]-oxime}
• 英文别名: (1R,9S,11R,13S,14S)-14-hydroxy-10-({[(2R,3S,6S)-3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methoxy}imino)-4-phenyl-12-oxa-2,4,6-triazatetracyclo[7.5.0.0^{2,6}.0^{11,13}]tetradecane-3,5-dione；(1R,9S,10Z,11R,13S,14S)-14-hydroxy-10-[[(2R,3S,6S)-3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methoxyimino]-4-phenyl-12-oxa-2,4,6-triazatetracyclo[7.5.0.02,6.011,13]tetradecane-3,5-dione
• CAS: 1119-06-8
• 化学式: C₃₅H₃₄N₄O₈
• 分子量: 638.677
• InChiKey: JMHXWPSJVFXBGB-MHWGFBSGSA-N

物化性质

• 熔点：
  -48°C
• 沸点：
  260.89°C
• 密度：
  0.8611
• LogP：
  5.49

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  47
• 可旋转键数：
  8
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  126
• 氢给体数：
  1
• 氢受体数：
  9

安全信息

• 海关编码：
  2915900090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为产物：
  描述：

  4-苯基-1,2,4-三唑啉-3,5-二酮 在 platinum(IV) oxide 氢气 、 溶剂黄146 作用下， 以 乙酸乙酯 、 甲苯 为溶剂， 反应 78.0h， 生成 (5aS,6aR,7aS,8S,8aR)-8-Hydroxy-2-phenyl-hexahydro-7-oxa-2,3a,8b-triaza-cyclopenta[a]cyclopropa[g]naphthalene-1,3,6-trione 6-{O-[(2R,3S,6S)-3-(4-methoxy-phenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-ylmethyl]-oxime}
  参考文献：
  名称：

  Convergent Synthesis of a Complex Oxime Library Using Chemical Domain Shuffling

  摘要：

  yThe synthesis of a complex hybrid oxime library is reported utilizing convergent ligation of alkoxyamine and carbonyl monomers via "chemical domain shuffling". Initial biological screening of the library against human small cell lung carcinoma (A549) cells led to the identification of a novel hybrid dimer in contrast to the corresponding monomeric compounds which were found to be inactive.

  DOI：

  10.1021/ol051023r

文献信息

• ANTI-VIRAL COMPOUNDS, COMPOSITIONS AND METHODS
  申请人：Schreiber Stuart L.

  公开号：US20120094939A1

  公开（公告）日：2012-04-19

  The present invention is directed to compounds of formulae (I) and (II) and pharmaceutically acceptable forms thereof; pharmaceutical compositions thereof; and methods of treating a viral infection, such as a hepatitis C virus (HCV) infection, by administering to a subject diagnosed with or being susceptible to the viral infection a compound of formulae (I) and (II), a pharmaceutically acceptable form thereof, or a pharmaceutical composition thereof. The present invention is also directed to high-throughput methods of identifying compounds able to modulate hepatitis C virus (HCV) replication activity.

  本发明涉及公式（I）和（II）的化合物及其药学上可接受的形式；其药物组合物；以及通过向诊断或易感染病毒感染的受试者投与公式（I）和（II）的化合物，其药学上可接受的形式或其药物组合物来治疗病毒感染，例如丙型肝炎病毒（HCV）感染。本发明还涉及高通量方法，用于鉴定能够调节丙型肝炎病毒（HCV）复制活性的化合物。
• [EN] ANTI-VIRAL COMPOUNDS, COMPOSITIONS AND METHODS<br/>[FR] COMPOSÉS ANTIVIRAUX, COMPOSITIONS ET PROCÉDÉS
  申请人：HARVARD COLLEGE

  公开号：WO2008124571A2

  公开（公告）日：2008-10-16

  [EN] The present invention is directed to compounds of formulae (I) and (II) and pharmaceutically acceptable forms thereof; pharmaceutical compositions thereof; and methods of treating a viral infection, such as a hepatitis C virus (HCV) infection, by administering to a subject diagnosed with or being sucseptible to the viral infection a compound of formulae (I) and (II), a pharmaceutically acceptable form thereof, or a pharmaceutical composition thereof. The present invention is also directed to highthroughput methods of identifying compounds able to modulate hepatitis C virus (HCV) replication activity.
  [FR] La présente invention porte sur les composés des formules (I) et (II) et sur leurs formes acceptables du point de vue pharmaceutique; sur des compositions pharmaceutiques de ces composés; et sur des procédés de traitement d'une infection virale, telle qu'une infection par le virus de l'hépatite C (VHC), par l'administration à un sujet chez lequel on diagnostiqué une infection virale, ou qui est sensible à une infection virale, d'un composé des formules (I) et (II), d'une forme acceptable du point de vue pharmaceutique de celui-ci, ou d'une composition pharmaceutique de ce composé. La présente invention porte également sur des procédés à haut débit d'identification de composés capables de moduler une activité de réplication du virus de l'hépatite C (VHC).
• Convergent Synthesis of a Complex Oxime Library Using Chemical Domain Shuffling
  作者：Shun Su、Dayle E. Acquilano、Jeevanandam Arumugasamy、Aaron B. Beeler、Erin L. Eastwood、Joshua R. Giguere、Ping Lan、Xiaoguang Lei、Geanna K. Min、Adam R. Yeager、Ya Zhou、James S. Panek、John K. Snyder、Scott E. Schaus、John A. Porco

  DOI：10.1021/ol051023r

  日期：2005.6.1

  yThe synthesis of a complex hybrid oxime library is reported utilizing convergent ligation of alkoxyamine and carbonyl monomers via "chemical domain shuffling". Initial biological screening of the library against human small cell lung carcinoma (A549) cells led to the identification of a novel hybrid dimer in contrast to the corresponding monomeric compounds which were found to be inactive.