1-(3-(1H-1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl)-2-bromoethanone | 1016544-80-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-(3-(1H-1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl)-2-bromoethanone
• 英文别名: 2-bromo-1-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]ethanone
• CAS: 1016544-80-1
• 化学式: C₂₀H₁₈BrN₃O₅
• 分子量: 460.284
• InChiKey: YOCSGNCPHOVVFK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  29
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  92.5
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  1-(3-(1H-1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl)-2-bromoethanone 以48的产率得到(4-(2-aminothiazole-4-yl)-2-(1H-1,2,4-triazole-1-yl)phenyl)(3,4,5-trimethoxyphenyl)methanone
  参考文献：
  名称：

  J. Med. Chem. 2010, 53, 6337-6354

  摘要：

  DOI：
• 作为产物：
  描述：

  (4-(1-ethoxyvinyl)-2-(1H-1,2,4-triazol-1-yl)phenyl)(3,4,5-trimethoxyphenyl)methanone 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 3.0h， 生成 1-(3-(1H-1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl)-2-bromoethanone
  参考文献：
  名称：

  BENZOPHENONE DERIVATIVES USEFUL FOR INHIBITING FORMATION OF MICROTUBULE

  摘要：

  本文披露了一种由式I表示的新型苯甲酮衍生物，其药学上可接受的盐，其水合物或溶剂合物，含有相同化合物的药理学组合物，以及将该组合物用作治疗药物。苯甲酮衍生物具有微管形成抑制活性，可用于通过杀死活跃增殖细胞来治疗恶性肿瘤的正常增殖状态。

  公开号：

  US20090275575A1

文献信息

• BENZOPHENONE DERIVATIVES USEFUL FOR INHIBITING FORMATION OF MICROTUBULE
  申请人：Choi Nam-Song

  公开号：US20090275575A1

  公开（公告）日：2009-11-05

  Disclosed herein are novel benzophenone derivatives represented by formula I, a pharmaceutically acceptable salt thereof, a hydrate thereof or a solvate thereof, a pharmacological composition containing the same, and a use of the composition as therapeutic drugs. The benzophenone derivatives have an inhibition activity of microtubule formation and can be used to treat a normal proliferative state of a malignant tumor by killing the actively proliferating cells.

  本文披露了一种由式I表示的新型苯甲酮衍生物，其药学上可接受的盐，其水合物或溶剂合物，含有相同化合物的药理学组合物，以及将该组合物用作治疗药物。苯甲酮衍生物具有微管形成抑制活性，可用于通过杀死活跃增殖细胞来治疗恶性肿瘤的正常增殖状态。
• Benzophenone derivatives useful for inhibiting formation of microtubule
  申请人：Chong Kun Dang Pharmaceutical Corp.

  公开号：US08053439B2

  公开（公告）日：2011-11-08

  Disclosed herein are novel benzophenone derivatives represented by formula I, a pharmaceutically acceptable salt thereof, a hydrate thereof or a solvate thereof, a pharmacological composition containing the same, and a use of the composition as therapeutic drugs. The benzophenone derivatives have an inhibition activity of microtubule formation and can be used to treat a normal proliferative state of a malignant tumor by killing the actively proliferating cells.

  本文揭示了一种新的苯甲酮衍生物，其化学式为I，其药学上可接受的盐，水合物或溶剂化物，含有该化合物的药理学组合物，以及将该组合物用作治疗药物的用途。苯甲酮衍生物具有微管形成抑制活性，可用于通过杀死活跃增殖的细胞治疗恶性肿瘤的正常增殖状态。
• WO2008/38955
  申请人：——

  公开号：——

  公开（公告）日：——
• Discovery of a potent tubulin polymerization inhibitor: Synthesis and evaluation of water-soluble prodrugs of benzophenone analog
  作者：Jaekwang Lee、Suyeal Bae、Seo-hee Lee、Hojin Choi、Young Hoon Kim、Soo Jin Kim、Gyu Tae Park、Seung Kee Moon、Dal-Hyun Kim、Sungsook Lee、Soon Kil Ahn、Nam Song Choi、Kyung Joo Lee

  DOI：10.1016/j.bmcl.2010.05.060

  日期：2010.11

  Prodrugs have proven to be very useful in enhancing aqueous solubility of sparingly water-soluble drugs, thereby increasing in vivo efficacy without a need of special excipients. In vitro and in vivo evaluations of a number of amino acid prodrugs of 1, a previously identified potent tubulin polymerization inhibitor and cytotoxic against various cancer cell lines led to the discovery of 3 center dot HCl (L-valine attached) which is highly efficacious in mouse xenografts bearing human cancer. Pharmacokinetic analysis in rats revealed that compound 1 was released immediately upon administration of 3 center dot HCl intravenously, with rapid clearance of 3 center dot HCl indicating the effective cleavage of prodrug. Compound 3 center dot HCl (CKD-516) has now been progressed to phase 1 clinical trial. (C) 2010 Published by Elsevier Ltd.
• US8053439B2
  申请人：——

  公开号：US8053439B2

  公开（公告）日：2011-11-08