2-[4-(3-{2-[2-(2-chloro-phenyl)-5-methyl-2H-pyrazol-3-yloxy]-phenyl}-ureido)-phenyl]-2-methyl-propionic acid ethyl ester | 1009083-03-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-[4-(3-{2-[2-(2-chloro-phenyl)-5-methyl-2H-pyrazol-3-yloxy]-phenyl}-ureido)-phenyl]-2-methyl-propionic acid ethyl ester
• 英文别名: ethyl 2-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]-2-methylpropanoate
• CAS: 1009083-03-7
• 化学式: C₂₉H₂₉ClN₄O₄
• 分子量: 533.027
• InChiKey: SQCJVLOFDGYJLR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  38
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  94.5
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-[4-(3-{2-[2-(2-chloro-phenyl)-5-methyl-2H-pyrazol-3-yloxy]-phenyl}-ureido)-phenyl]-2-methyl-propionic acid ethyl ester 在 lithium hydroxide 、 水 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 2.0h， 以40%的产率得到2-[4-(3-{2-[2-(2-chloro-phenyl)-5-methyl-2H-pyrazol-3-yloxy]-phenyl}-ureido)-phenyl]-2-methyl-propionic acid
  参考文献：
  名称：

  P2Y1 receptor antagonists as novel antithrombotic agents

  摘要：

  The P2Y(1) and P2Y(12) purinergic receptors are responsible for mediating adenosine diphosphate (ADP) dependent platelet aggregation. Evidence from P2Y(1) knockout studies as well as from nucleotide-based small molecule P2Y(1) antagonists has suggested that the antagonism of this receptor may offer a novel and effective method for the treatment of thrombotic disorders. Herein, we report the identification and optimization of a series of non-nucleotide P2Y(1) antagonists that are potent and orally bioavailable. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.028
• 作为产物：
  描述：

  1-(2-chloro-phenyl)-5-(2-isocyanato-phenoxy)-3-methyl-1H-pyrazole 、 2-(4-氨基苯基)-2-甲基丙酸乙酯 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 17.0h， 以68%的产率得到2-[4-(3-{2-[2-(2-chloro-phenyl)-5-methyl-2H-pyrazol-3-yloxy]-phenyl}-ureido)-phenyl]-2-methyl-propionic acid ethyl ester
  参考文献：
  名称：

  P2Y1 receptor antagonists as novel antithrombotic agents

  摘要：

  The P2Y(1) and P2Y(12) purinergic receptors are responsible for mediating adenosine diphosphate (ADP) dependent platelet aggregation. Evidence from P2Y(1) knockout studies as well as from nucleotide-based small molecule P2Y(1) antagonists has suggested that the antagonism of this receptor may offer a novel and effective method for the treatment of thrombotic disorders. Herein, we report the identification and optimization of a series of non-nucleotide P2Y(1) antagonists that are potent and orally bioavailable. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.028

文献信息

• PYRAZOLE DERIVATIVES AS ANTI-PLATELET AND ANTI-THROMBOTIC AGENTS
  申请人：Chi Liguo

  公开号：US20080269293A1

  公开（公告）日：2008-10-30

  This invention relates to novel compounds of formula (I) or stereoisomers or pharmaceutically acceptable salts thereof wherein Y, R 1 through R 9 , and X 1 through X 7 are as defined in the specification, pharmaceutical compositions containing said compounds useful as P2Y 1 antagonists, and to methods of treating thromboembolic disorders.

  本发明涉及公式（I）的新化合物或其立体异构体或药学上可接受的盐，其中Y，R1至R9和X1至X7如规范中定义的，包含该化合物的制药组合物作为P2Y1拮抗剂有用，并用于治疗血栓栓塞性疾病的方法。
• WO2008/23235
  申请人：——

  公开号：——

  公开（公告）日：——
• [EN] PYRAZOLE DERIVATIVES AS ANTI-PLATELET AND ANTI-THROMBOTIC AGENTS<br/>[FR] DÉRIVÉS DE PYRAZOLE EN TANT QU'AGENTS ANTIAGRÉGANTS PLAQUETTAIRES ET ANTITHROMBOTIQUES
  申请人：PFIZER PROD INC

  公开号：WO2008023235A1

  公开（公告）日：2008-02-28

  [EN] This invention relates to novel compounds of formula (I) or stereoisomers or pharmaceutically acceptable salts thereof wherein Y, R¹ through R⁹, and X¹ through X⁷ are as defined in the specification, pharmaceutical compositions containing said compounds useful as P2Y₁ antagonists, and to methods of treating thromboembolic disorders.
  [FR] Cette invention concerne de nouveaux composés selon la formule (I), des stéréo-isomères ou des sels pharmaceutiquement acceptables de ceux-ci, Y, R¹ jusqu'à R⁹ et X¹ jusqu'à X⁷ étant tels que définis dans la description, des compositions pharmaceutiques contenant lesdits composés utiles en tant qu'antagonistes du P2Y₁, et des procédés permettant de traiter les troubles thromboemboliques.
• P2Y1 receptor antagonists as novel antithrombotic agents
  作者：Jeffrey A. Pfefferkorn、Chulho Choi、Thomas Winters、Robert Kennedy、Liguo Chi、Lisa A. Perrin、Gina Lu、Yun-Wen Ping、Tom McClanahan、Richard Schroeder、Michael T. Leininger、Andrew Geyer、Sabine Schefzick、James Atherton

  DOI：10.1016/j.bmcl.2008.04.028

  日期：2008.6

  The P2Y(1) and P2Y(12) purinergic receptors are responsible for mediating adenosine diphosphate (ADP) dependent platelet aggregation. Evidence from P2Y(1) knockout studies as well as from nucleotide-based small molecule P2Y(1) antagonists has suggested that the antagonism of this receptor may offer a novel and effective method for the treatment of thrombotic disorders. Herein, we report the identification and optimization of a series of non-nucleotide P2Y(1) antagonists that are potent and orally bioavailable. (C) 2008 Elsevier Ltd. All rights reserved.