N-(4-cyano-phenyl)-glycine-tert-butylester | 144656-11-1

• 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: N-(4-cyano-phenyl)-glycine-tert-butylester
• 英文别名: (4-cyanophenylamino)-acetic acid tert-butyl ester；Tert-butyl 2-[(4-cyanophenyl)amino]acetate；tert-butyl 2-(4-cyanoanilino)acetate
• CAS: 144656-11-1
• 化学式: C₁₃H₁₆N₂O₂
• mdl: MFCD09833625
• 分子量: 232.282
• InChiKey: LHKWOZLGOKQFFY-UHFFFAOYSA-N

物化性质

• 沸点：
  361.5±22.0 °C(Predicted)
• 密度：
  1.10±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.384
• 拓扑面积：
  62.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-(4-cyano-phenyl)-glycine-tert-butylester 在 苯甲醚 、 三氟乙酸 作用下， 生成 N-(4-氰基苯基)甘氨酸
  参考文献：
  名称：

  Platelet glycoprotein IIb–IIIa receptor (GPIIb–IIIa) antagonists derived from amidinoindoles

  摘要：

  A series of substituted amidinoindoles have been prepared as mimics of the RGD sequence and were studied as antagonists of the platelet glycoprotein IIb-IIIa receptor (GPIIb-IIIa). The agents were potent and selective antagonists of GPIIb-IIIa. Compared to their acyclic counterparts, the amidinoindole series bound with 10- to 20-fold greater affinity, indicating the advantages of added conformational restriction and/or hydrophobicity in the basic region of RGD mimics.

  DOI：

  10.1016/0960-894x(95)00563-9
• 作为产物：
  描述：

  溴乙酸叔丁酯 、 对氨基苯腈 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成 N-(4-cyano-phenyl)-glycine-tert-butylester
  参考文献：
  名称：

  Use of Conformationally Restricted Benzamidines as Arginine Surrogates in the Design of Platelet GPIIb-IIIa Receptor Antagonists

  摘要：

  The use of 5,6-bicyclic amidines as arginine surrogates in the design of a novel class of potent platelet glycoprotein IIb-IIIa receptor (GPIIb-IIIa) antagonists is described. The additional conformational restriction offered by the bicyclic nucleus results in 20-400-fold increases in potency compared to the freely flexible, acyclic benzamidine counterpart. The design, synthesis, structure-activity relationships (SAR), and in vitro activity of this novel class of GPIIb-IIIa antagonists are presented.

  DOI：

  10.1021/jm970020k

文献信息

• [EN] SUBSTITUTED PYRROLES AND METHODS OF USE<br/>[FR] PYRROLES SUBSTITUÉS ET LEURS PROCÉDÉS D'UTILISATION
  申请人：GENENTECH INC

  公开号：WO2009151599A1

  公开（公告）日：2009-12-17

  The invention relates to substituted pyrrole compounds of Formula (I) which are useful as kinase inhibitors, more specifically useful as checkpoint kinase 1 (chkl) inhibitors, thus useful as cancer therapeutics. The invention also relates to compositions, more specifically pharmaceutical compositions comprising these compounds and methods of using the same to treat various forms of cancer and hyperproliferative disorders, as well as methods of using the compounds for in vitro, in situ, and in vivo diagnosis or treatment of mammalian cells, or associated pathological conditions.

  这项发明涉及一种通式（I）的取代吡咯烷化合物，其作为激酶抑制剂有用，更具体地作为检查点激酶1（chkl）抑制剂有用，因此作为癌症治疗药物有用。该发明还涉及包含这些化合物的组合物，更具体地包括这些化合物的药物组合物以及使用它们治疗各种癌症和高增殖性疾病的方法，以及使用这些化合物进行体外、体内和体内诊断或治疗哺乳动物细胞或相关病理条件的方法。
• SUBSTITUTED PYRROLES AND METHODS OF USE
  申请人：Gazzard Lewis J.

  公开号：US20110118320A1

  公开（公告）日：2011-05-19

  The invention relates to substituted pyrrole compounds of Formula (I) which are useful as kinase inhibitors, more specifically useful as checkpoint kinase 1 (chk1) inhibitors, thus useful as cancer therapeutics. The invention also relates to compositions, more specifically pharmaceutical compositions comprising these compounds and methods of using the same to treat various forms of cancer and hyperproliferative disorders, as well as methods of using the compounds for in vitro, in situ, and in vivo diagnosis or treatment of mammalian cells, or associated pathological conditions.

  本发明涉及一种式为(I)的取代吡咯化合物，其可用作激酶抑制剂，更具体地用作检查点激酶1（chk1）抑制剂，因此可用作癌症治疗剂。本发明还涉及包含这些化合物的组合物，更具体地是包含这些化合物的制药组合物以及使用它们治疗各种癌症和增生性疾病的方法，以及使用这些化合物进行哺乳动物细胞的体外、体内诊断或治疗，或相关的病理条件的方法。
• Cyclische Harnstoffderivate, diese Verbindungen enthaltende Arzneimittel und Verfahren zu ihrer Herstellung
  申请人：Dr. Karl Thomae GmbH

  公开号：EP0503548A1

  公开（公告）日：1992-09-16

  Die Erfindung betrifft cyclische Harnstoffderivate der allgemeinen Formel in der Ra, Rb, X und Y wie im Anspruch 1 definiert sind, deren Stereoisomere, einschließlich ihrer Gemische und deren Salze, insbesondere deren physiologisch verträgliche Salze mit anorganischen oder organischen Säuren oder Basen, welche wertvolle pharmakologische Eigenschaften aufweisen, vorzugsweise aggregationshemmende Wirkungen, die Verbindungen enthaltende Arzneimittel und Verfahren zu ihrer Herstellung.

  本发明涉及通式如下的环状脲衍生物 其中 Ra、Rb、X 和 Y 如权利要求 1 所定义，其立体异构体，包括其混合物和盐，特别是其与无机或有机酸或碱的生理上可接受的盐，这些盐具有宝贵的药理特性，最好是抗聚集作用，含有这些化合物的药物组合物及其制备工艺。
• Platelet glycoprotein IIb–IIIa receptor (GPIIb–IIIa) antagonists derived from amidinoindoles
  作者：Daniel J. Sall、Ann E. Arfsten、Dennis R. Berry、Michael L. Denney、Cathy S. Harms、Jefferson R. McCowan、Judith K. Ray、Robert M. Scarborough、Suzane L. Um、Barbara G. Utterback、Joseph A. Jakubowski

  DOI：10.1016/0960-894x(95)00563-9

  日期：1996.1

  A series of substituted amidinoindoles have been prepared as mimics of the RGD sequence and were studied as antagonists of the platelet glycoprotein IIb-IIIa receptor (GPIIb-IIIa). The agents were potent and selective antagonists of GPIIb-IIIa. Compared to their acyclic counterparts, the amidinoindole series bound with 10- to 20-fold greater affinity, indicating the advantages of added conformational restriction and/or hydrophobicity in the basic region of RGD mimics.
• US5276049A
  申请人：——

  公开号：US5276049A

  公开（公告）日：1994-01-04