2-Chloro-4-fluoro-5-sulfobenzoic acid | 714968-44-2

• 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: 2-Chloro-4-fluoro-5-sulfobenzoic acid
• 英文别名: 2-chloro-4-fluoro-5-sulfobenzoic acid
• CAS: 714968-44-2
• 化学式: C₇H₄ClFO₅S
• 分子量: 254.623
• InChiKey: YEKHXXNXQMXZIJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  100
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-Chloro-4-fluoro-5-sulfobenzoic acid 、 叔丁胺 在 碳酸氢钠 作用下， 以 1,4-二氧六环 、 水 为溶剂， 以70%的产率得到5-[(tert-butylamino)sulfonyl]-2-chloro-4-fluorobenzoic acid
  参考文献：
  名称：

  Discovery of N-benzyl-N′-(4-pipyridinyl)urea CCR5 antagonists as anti-HIV-1 agents (I): Optimization of the amine portion

  摘要：

  Several series of carbamate, urea and carboxamide-based CCR5 antagonists have been discovered via optimizations at the amine portion of lead compound 2. All compounds were evaluated for their antiviral activities. Lead urea 29 showed good pharmacokinetic properties, justifying further development of this series. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.033
• 作为产物：
  描述：

  2-氯-4-氟苯甲酸 在 氯磺酸 作用下， 反应 6.0h， 以85%的产率得到2-Chloro-4-fluoro-5-sulfobenzoic acid
  参考文献：
  名称：

  Discovery of N-benzyl-N′-(4-pipyridinyl)urea CCR5 antagonists as anti-HIV-1 agents (I): Optimization of the amine portion

  摘要：

  Several series of carbamate, urea and carboxamide-based CCR5 antagonists have been discovered via optimizations at the amine portion of lead compound 2. All compounds were evaluated for their antiviral activities. Lead urea 29 showed good pharmacokinetic properties, justifying further development of this series. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.033

文献信息

• Cyclohexyl compounds as ccr5 antagonists
  申请人：Duan Maosheng

  公开号：US20060122166A1

  公开（公告）日：2006-06-08

  The present invention relates to compounds of formula (I), or pharmaceutically acceptable derivatives thereof, useful in the treatment of CCR5-related diseases and disorders, for example, useful in the inhibition of HIV replication, the prevention or treatment of an HIV infection, and in the treatment of the resulting acquired immune deficiency syndrome (AIDS).

  本发明涉及式（I）化合物或其药学上可接受的衍生物，可用于治疗与 CCR5 相关的疾病和失调，例如，可用于抑制 HIV 复制、预防或治疗 HIV 感染以及治疗由此导致的获得性免疫缺陷综合征（AIDS）。
• CYCLOHEXYL COMPOUNDS AS CCR5 ANTAGONISTS
  申请人：SMITHKLINE BEECHAM CORPORATION

  公开号：EP1569647A2

  公开（公告）日：2005-09-07
• US7589207B2
  申请人：——

  公开号：US7589207B2

  公开（公告）日：2009-09-15
• [EN] CYCLOHEXYL COMPOUNDS AS CCR5 ANTAGONISTS<br/>[FR] COMPOSES DE CYCLOHEXYLE UTILES EN TANT QU'ANTAGONISTES DU CCR5
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2004054581A2

  公开（公告）日：2004-07-01

  The present invention relates to compounds of formula (I), or pharmaceutically acceptable derivatives thereof, useful in the treatment of CCR5-related diseases and disorders, for example, useful in the inhibition of HIV replication, the prevention or treatment of an HIV infection, and in the treatment of the resulting acquired immune deficiency syndrome (AIDS).
• Discovery of N-benzyl-N′-(4-pipyridinyl)urea CCR5 antagonists as anti-HIV-1 agents (I): Optimization of the amine portion
  作者：Maosheng Duan、Jennifer Peckham、Mark Edelstein、Robert Ferris、Wieslaw M. Kazmierski、Andrew Spaltenstein、Pat Wheelan、Zhiping Xiong

  DOI：10.1016/j.bmcl.2010.10.033

  日期：2010.12

  Several series of carbamate, urea and carboxamide-based CCR5 antagonists have been discovered via optimizations at the amine portion of lead compound 2. All compounds were evaluated for their antiviral activities. Lead urea 29 showed good pharmacokinetic properties, justifying further development of this series. (C) 2010 Elsevier Ltd. All rights reserved.