1-(4-(((1S)-2-hydroxy-1-phenylethyl)amino)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-7-yl)-2-propen-1-one | 1226548-20-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并嘧啶酮衍生物
• 英文名称: 1-(4-(((1S)-2-hydroxy-1-phenylethyl)amino)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-7-yl)-2-propen-1-one
• 英文别名: 1-[4-(2-hydroxy-1-phenylethylamino)-5,8-dihydro-6H-9-thia-1,3,7-triazafluoren-7-yl]propenone；1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
• CAS: 1226548-20-4
• 化学式: C₂₀H₂₀N₄O₂S
• 分子量: 380.47
• InChiKey: YAFRPXJMYXBTOY-OAHLLOKOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  107
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  (S)-2-Phenyl-2-((5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)amino)ethan-1-ol 、 丙烯酸 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 以44%的产率得到1-(4-(((1S)-2-hydroxy-1-phenylethyl)amino)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-7-yl)-2-propen-1-one
  参考文献：
  名称：

  Fused Bicyclic and Tricyclic Pyrimidine Compounds as Tyrosine Kinase Inhibitors

  摘要：

  式(I)的融合双环或三环化合物： 其中A、B、C、X、Y、m和n在此处定义。还公开了一种抑制EGFR激酶活性的方法以及使用这些化合物治疗癌症的方法。

  公开号：

  US20100120805A1

文献信息

• Fused Bicyclic and Tricyclic Pyrimidine Compounds as Tyrosine Kinase Inhibitors
  申请人：Hsieh Hsing-Pang

  公开号：US20100120805A1

  公开（公告）日：2010-05-13

  Fused bicyclic or tricyclic compounds of formula (I): wherein A, B, C, X, Y, m, and n are defined herein. Also disclosed are a method for inhibiting EGFR kinase activity and a method for treating cancer with these compounds.

  式(I)的融合双环或三环化合物： 其中A、B、C、X、Y、m和n在此处定义。还公开了一种抑制EGFR激酶活性的方法以及使用这些化合物治疗癌症的方法。
• Targeted Covalent Probes and Inhibitors of Proteins Containing Redox-Sensitive Cysteines
  申请人：THE SCRIPPS RESEARCH INSTITUTE

  公开号：US20160195532A1

  公开（公告）日：2016-07-07

  Covalent, irreversible small-molecule inhibitors that modify the sulfenyl form (i.e., sulfenic acid, RSOH and sulfenamide, RSNR′2) of therapeutically important proteins (particularly kinases and phosphatases) are disclosed, where the compositions include a compound having a substituted aryl or heterocyclic core structure that promotes binding interactions with a specific protein, and a nucleophilic reaction center (carbon, nitrogen, sulfur, or phosphorous) that is capable of forming a covalent bond with a sulfenic acid- or sulfenamide-modified cysteine residue in the protein. Methods for synthesizing these compounds are also disclosed, as well as methods of using them for determining the bioactivity of a chemical composition comprising an active compound toward a specific protein and for determining the potency of an inhibitor against a specific protein.
• US8507502B2
  申请人：——

  公开号：US8507502B2

  公开（公告）日：2013-08-13
• US9977024B2
  申请人：——

  公开号：US9977024B2

  公开（公告）日：2018-05-22
• [EN] FUSED BICYCLIC AND TRICYCLIC PYRIMIDINE COMPOUNDS AS TYROSINE KINASE INHIBITORS<br/>[FR] COMPOSÉS DE PYRIMIDINE BICYCLIQUES ET TRICYCLIQUES CONDENSÉS À TITRE D'INHIBITEURS DE TYROSINE KINASE
  申请人：NAT HEALTH RESEARCH INSTITUTES

  公开号：WO2010054285A2

  公开（公告）日：2010-05-14

  Fused bicyclic or tricyclic compounds of formula (I) defined herein are disclosed. Also disclosed are a method for inhibiting EGFR kinase activity and a method for treating cancer with these compounds.