2-[2-(4-氯苯基)-4-苯基-1,3-噻唑-5-基]乙酸 | 23821-72-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-[2-(4-氯苯基)-4-苯基-1,3-噻唑-5-基]乙酸
• 英文名称: [2-(4-chloro-phenyl)-4-phenyl-thiazol-5-yl]-acetic acid
• 英文别名: 2-(2-(4-CHLOROPHENYL)-4-PHENYLTHIAZOL-5-YL)ACETIC ACID；2-[2-(4-Chlorophenyl)-4-phenyl-1,3-thiazol-5-yl]acetic acid
• CAS: 23821-72-9
• 化学式: C₁₇H₁₂ClNO₂S
• 分子量: 329.807
• InChiKey: IGIVWRJICPRDTF-UHFFFAOYSA-N

物化性质

• 熔点：
  163-165°C

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  78.4
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2934100090

反应信息

• 作为产物：
  描述：

  3-溴-4-氧代-4-苯基丁酸 、 4-氯硫代苯甲酰胺 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.17h， 生成 2-[2-(4-氯苯基)-4-苯基-1,3-噻唑-5-基]乙酸
  参考文献：
  名称：

  Novel selective thiazoleacetic acids as CRTH2 antagonists developed from in silico derived hits. Part 1

  摘要：

  Structure-activity relationships of three related series of 4-phenylthiazol-5-ylacetic acids, derived from two hits emanating from a focused library obtained by in silico screening, have been explored as CRTH2 (chemoattractant receptor-homologous molecule expressed on Th2 cells) antagonists. Several compounds with double digit nanomolar binding affinity and full antagonistic efficacy for human CRTH2 receptor were obtained in all subclasses. The most potent compound was [2-(4-chloro-benzyl)-4-(4-phenoxy-phenyl)-thiazol-5-yl] acetic acid having an binding affinity of 3.7 nM and functional antagonistic effect of 66 nM in a BRET and 12 nM in a cAMP assay with no functional activity for the other PGD2 DP receptor (27 mu M in cAMP). (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.12.008

文献信息

• Therapeutic and diagnostic ligand systems comprising transport molecule binding properties and medicaments containing the same
  申请人：——

  公开号：US20030185793A1

  公开（公告）日：2003-10-02

  The invention relates to transport molecule binding ligand compounds which comprise a therapeutically and/or diagnostically active substance and a carrier molecule-affine substance with a high association constant to the carrier molecule. The invention also relates to medicaments containing these ligand compounds and to diagnostic kits.

  这项发明涉及与载体分子结合的配体化合物，其包括具有治疗和/或诊断活性物质以及与载体分子具有高结合常数的载体分子亲和物质。该发明还涉及含有这些配体化合物的药物和诊断试剂盒。
• Nonsteroidal antiinflammatory agents. 1. 2,4-Diphenylthiazole-5-acetic acid and related compounds
  作者：Kevan Brown、David P. Cater、John F. Cavalla、David Green、Robert A. Newberry、Alan B. Wilson

  DOI：10.1021/jm00257a010

  日期：1974.11
• SALTS OF PAROXETINE
  申请人：SMITHKLINE BEECHAM PLC

  公开号：EP1091958A1

  公开（公告）日：2001-04-18
• THERAPEUTISCHE UND DIAGNOSTISCHE LIGANDENSYSTEME MIT TRANSPORTMOLEKÜLBINDENDEN EIGENSCHAFTEN UND DIESE ENTHALTENDE ARZNEIMITTEL
  申请人：KTB Tumorforschungsgesellschaft mbH

  公开号：EP1272223A1

  公开（公告）日：2003-01-08
• US7902144B2
  申请人：——

  公开号：US7902144B2

  公开（公告）日：2011-03-08