嘧啶杂质1 | 1402452-15-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 嘧啶杂质1
• 英文名称: chloro-N,N-diethyl-5-((4-(2-(4-(3-methylureido)phenyl)pyridin-4-yl)pyrimidin-2-yl)amino)benzenesulfonamide
• 英文别名: hSMG-1 inhibitor 11j；1-[4-[4-[2-[4-chloro-3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methylurea
• CAS: 1402452-15-6
• 化学式: C₂₇H₂₈ClN₇O₃S
• 分子量: 566.083
• InChiKey: RZFJBSIAXYEPBX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  39
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  138
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  、 4-氨基苯硼酸频哪醇酯 在 四(三苯基膦)钯 、 sodium carbonate 、 三乙胺 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 0.33h， 生成 嘧啶杂质1
  参考文献：
  名称：

  Identification of pyrimidine derivatives as hSMG-1 inhibitors

  摘要：

  hSMG-1 kinase plays a dual role in a highly conserved RNA surveillance pathway termed nonsense-mediated RNA decay (NMD) and in cellular genotoxic stress response. Since deregulation of cellular responses to stress contributes to tumor growth and resistance to chemotherapy, hSMG-1 is a potential target for cancer treatment. From our screening efforts, we have identified pyrimidine derivatives as hSMG-1 kinase inhibitors. We report structure-based optimization of this pan-kinase scaffold to improve its biochemical profile and overall kinome selectivity, including mTOR and CDK, to generate the first reported selective hSMG-1 tool compound. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.08.107

文献信息

• COMPOSITIONS AND METHODS OF USE OF 2-(4-CHLOROPHENYL)-N-((2-(2,6-DOXOPIPERIDIN-3-YL)-1-OXOISOINDOLIN-5-YL) METHYL) -2,2-DIFLUOROACETAMIDE
  申请人：Celgene Corporation

  公开号：EP3644999A1

  公开（公告）日：2020-05-06
• COMPOSITIONS AND METHODS OF USE OF 2-(4-CHLOROPHENYL)-N-((2-(2,6-DIOXOPIPERIDIN-3-YL)-1-OXOISOINDOLIN-5-YL) METHYL) -2,2-DIFLUOROACETAMIDE
  申请人：Celgene Corporation

  公开号：EP3644999B1

  公开（公告）日：2022-12-14
• ISOTOPOLOGUES OF 2-(4-CHLOROPHENYL)-N-((2-(2,6-DIOXOPIPERIDIN-3-YL)-1-OXOISOINDOLIN-5-YL)METHYL)-2,2-DIFLUOROACETAMIDE
  申请人：Celgene Corporation

  公开号：EP3735243A1

  公开（公告）日：2020-11-11
• COMPOSITIONS AND METHODS OF USE OF 2-(4-CHLOROPHENYL)-N-((2-(2,6-DIOXOPIPERIDIN-3-YL)-1-OXOISOINDOLIN-5YL) METHYL)-2,2-DIFLUOROACETAMIDE
  申请人：Celgene Corporation

  公开号：EP3906030A1

  公开（公告）日：2021-11-10
• COMPOSITIONS AND METHODS OF USE OF 2-(4-CHLOROPHENYL)-N-((2-(2,6-DIOXOPIPERIDIN-3-YL)-1-OXOISOINDOLIN-5-YL)METHYL)-2,2-DIFLUOROACETAMIDE
  申请人：Celgene Corporation

  公开号：US20190030018A1

  公开（公告）日：2019-01-31

  Provided herein are formulations and methods of use of 2-(4-chlorophenyl)-N-((2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-5-yl)methyl)-2,2-difluoroacetamide or a stereoisomer or mixture of stereoisomers, pharmaceutically acceptable salt, tautomer, prodrug, solvate, hydrate, co-crystal, clathrate, or polymorph thereof.