Boc-Thz-Phe(Ph(2-OMe))-OMe | 425403-76-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: Boc-Thz-Phe(Ph(2-OMe))-OMe
• 英文别名: tert-butyl (4R)-4-[[(2S)-1-methoxy-3-[4-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• CAS: 425403-76-5
• 化学式: C₂₆H₃₂N₂O₆S
• 分子量: 500.616
• InChiKey: WIKIRFXWIHYWRJ-SFTDATJTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  35
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  120
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  Boc-Thz-Phe(Ph(2-OMe))-OMe 在 甲醇 、 lithium hydroxide 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 为溶剂， 生成 (S)-3-(2'-Methoxy-biphenyl-4-yl)-2-[((R)-thiazolidine-4-carbonyl)-amino]-propionic acid
  参考文献：
  名称：

  Specific and dual antagonists of α4β1 and α4β7 integrins

  摘要：

  N-(3,5-Dichlorophenylsulfonyl)-(R)-thioprolyl biarylalanine 10a has been identified as a potent and specific antagonist of the alpha(4)beta(1) integrin. Altering the configuration of thioproline from R to S led to a series of dual antagonists of alpha(4)beta(1) and alpha(4)beta(7), and the N-acetyl analogue 8b was found to be the most potent dual antagonist. A binding site model for alpha(4)beta(7) and alpha(4)beta(7) is proposed to explain the structure-activity relationship. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00705-3
• 作为产物：
  描述：

  N-Boc-(R)-噻唑-4-羧酸 、 (S)-2-amino-3-(2'-methoxybiphenyl-4-yl)propionic acid methyl ester 在 N-甲基吗啉 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成 Boc-Thz-Phe(Ph(2-OMe))-OMe
  参考文献：
  名称：

  Specific and dual antagonists of α4β1 and α4β7 integrins

  摘要：

  N-(3,5-Dichlorophenylsulfonyl)-(R)-thioprolyl biarylalanine 10a has been identified as a potent and specific antagonist of the alpha(4)beta(1) integrin. Altering the configuration of thioproline from R to S led to a series of dual antagonists of alpha(4)beta(1) and alpha(4)beta(7), and the N-acetyl analogue 8b was found to be the most potent dual antagonist. A binding site model for alpha(4)beta(7) and alpha(4)beta(7) is proposed to explain the structure-activity relationship. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00705-3

文献信息

• Specific and dual antagonists of α4β1 and α4β7 integrins
  作者：Linus S. Lin、Thomas Lanza、Ermenegilda McCauley、Gail Van Riper、Usha Kidambi、Jin Cao、Linda A. Egger、Richard A. Mumford、John A. Schmidt、Malcolm MacCoss、William K. Hagmann

  DOI：10.1016/s0960-894x(01)00705-3

  日期：2002.1

  N-(3,5-Dichlorophenylsulfonyl)-(R)-thioprolyl biarylalanine 10a has been identified as a potent and specific antagonist of the alpha(4)beta(1) integrin. Altering the configuration of thioproline from R to S led to a series of dual antagonists of alpha(4)beta(1) and alpha(4)beta(7), and the N-acetyl analogue 8b was found to be the most potent dual antagonist. A binding site model for alpha(4)beta(7) and alpha(4)beta(7) is proposed to explain the structure-activity relationship. (C) 2002 Elsevier Science Ltd. All rights reserved.