(3-溴-5-氯苯基)-(5-氯-2-甲氧基苯基)甲酮 | 329944-59-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: (3-溴-5-氯苯基)-(5-氯-2-甲氧基苯基)甲酮
• 英文名称: GW713643X
• 英文别名: (3-bromo-5-chlorophenyl)(5-chloro-2-methoxyphenyl)methanone；(3-bromo-5-chlorophenyl)[5-chloro-2-(methyloxy)phenyl]methanone；(3-bromo-5-chlorophenyl)-(5-chloro-2-methoxyphenyl)methanone
• CAS: 329944-59-4
• 化学式: C₁₄H₉BrCl₂O₂
• mdl: MFCD09031573
• 分子量: 360.034
• InChiKey: WKDWGUVVWBKJIT-UHFFFAOYSA-N

物化性质

• 沸点：
  479.3±45.0 °C(Predicted)
• 密度：
  1.554±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2914700090

反应信息

• 作为反应物：
  描述：

  (3-溴-5-氯苯基)-(5-氯-2-甲氧基苯基)甲酮 在 三溴化硼 、 水 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 以100%的产率得到(3-bromo-5-chlorophenyl)(5-chloro-2-hydroxyphenyl)methanone
  参考文献：
  名称：

  BENZOPHENONES AS INHIBITORS OF REVERSE TRANSCRIPTASE

  摘要：

  公开号：

  EP1208091B1
• 作为产物：
  描述：

  5-氯-2-甲氧基苯甲酸 在 正丁基锂 、 草酰氯 、 三乙胺 、 N,N-二甲基甲酰胺 作用下， 以 乙醚 、 正己烷 、 二氯甲烷 、 氯仿 为溶剂， 反应 38.92h， 生成 (3-溴-5-氯苯基)-(5-氯-2-甲氧基苯基)甲酮
  参考文献：
  名称：

  Structure−Activity Relationship Studies of Novel Benzophenones Leading to the Discovery of a Potent, Next Generation HIV Nonnucleoside Reverse Transcriptase Inhibitor

  摘要：

  Despite the progress of the past two decades, there is still considerable need for safe, efficacious drugs that target human immunodeficiency virus (HIV). This is particularly true for the growing number of patients infected with virus resistant to currently approved HIV drugs. Our high throughput screening effort identified a benzophenone template as a potential nonnucleoside reverse transcriptase inhibitor (NNRTI). This manuscript describes our extensive exploration of the benzophenone structure-activity relationships, which culminated in the identification of several compounds with very potent inhibition of both wild type and clinically relevant NNRTI-resistant mutant strains of HIV. These potent inhibitors include 70h (GW678248), which has in vitro antiviral assay IC50 values of 0.5 nM against wild-type HIV, 1 nM against the K103N mutant associated with clinical resistance to efavirenz, and 0.7 nM against the Y181C mutant associated with clinical resistance to nevirapine. Compound 70h has also demonstrated relatively low clearance in intravenous pharmacokinetic studies in three species, and it is the active component of a drug candidate which has progressed to phase 2 clinical studies.

  DOI：

  10.1021/jm050670l

文献信息

• Benzophenones as inhibitors of reverse transcriptase
  申请人：SmithKline Beecham Corporation

  公开号：US06995283B2

  公开（公告）日：2006-02-07

  The present invention is directed to beazophenone compounds useful in the inhibition of HIV reverse transcriptase, particularly its resistant varieties.

  本发明涉及苯并酮化合物，其在抑制HIV逆转录酶方面具有用处，特别是在抑制其耐药品种方面。
• WO2007/121415
  申请人：——

  公开号：——

  公开（公告）日：——
• Open air palladium catalyzed cyanation—the use of PMHS to protect from oxygen
  作者：Michael T. Martin、Bing Liu、Bobby E. Cooley、John F. Eaddy

  DOI：10.1016/j.tetlet.2007.02.018

  日期：2007.4

  PMHS (polymethylhydrosiloxane) used in catalytic amounts has a remarkable ability to prevent catalyst poisoning by oxygen contamination during palladium catalyzed cyanation reactions. The procedure is applicable to a wide range of substrates and is so effective that it allows the reactions to be run fully open to the atmosphere. (c) 2007 Elsevier Ltd. All rights reserved.
• J. Med. Chem. 2006, 49, 727-739
  作者：

  DOI：——

  日期：——
• US7273863B1
  申请人：——

  公开号：US7273863B1

  公开（公告）日：2007-09-25