1-[(3-氯苯基)甲基]-1H-吲唑-5-胺 | 939756-02-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 中文名称: 1-[(3-氯苯基)甲基]-1H-吲唑-5-胺
• 英文名称: 1-(3-Chlorobenzyl)-1H-indazol-5-amine
• 英文别名: 1-[(3-chlorophenyl)methyl]indazol-5-amine
• CAS: 939756-02-2
• 化学式: C₁₄H₁₂ClN₃
• 分子量: 257.722
• InChiKey: VTVCQMWNKUECSA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  43.8
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  1-[(3-氯苯基)甲基]-1H-吲唑-5-胺 、 4-氨基-6-氯-5-醛基嘧啶 在 N,N-二异丙基乙胺 作用下， 以 二甲基亚砜 为溶剂， 生成 4-Amino-6-[[1-[(3-chlorophenyl)methyl]indazol-5-yl]amino]pyrimidine-5-carbaldehyde
  参考文献：
  名称：

  Discovery of novel 4-amino-6-arylaminopyrimidine-5-carbaldehyde oximes as dual inhibitors of EGFR and ErbB-2 protein tyrosine kinases

  摘要：

  We herein disclose a novel series of 4-aminopyrimidine-5-carbaldehyde oximes that are potent and selective inhibitors of both EGFR and ErbB-2 tyrosine kinases, with IC50 values in the nanomolar range. Structure-activity relationship (SAR) studies elucidated a critical role for the 4-amino and C-6 arylamino moieties. The X-ray co-crystal structure of EGFR with 37 was determined and validated our design rationale. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.05.024

文献信息

• Discovery of novel 4-amino-6-arylaminopyrimidine-5-carbaldehyde oximes as dual inhibitors of EGFR and ErbB-2 protein tyrosine kinases
  作者：Guozhang Xu、Lily Lee Searle、Terry V. Hughes、Amanda K. Beck、Peter J. Connolly、Marta C. Abad、Michael P. Neeper、Geoffrey T. Struble、Barry A. Springer、Stuart L. Emanuel、Robert H. Gruninger、Niranjan Pandey、Mary Adams、Sandra Moreno-Mazza、Angel R. Fuentes-Pesquera、Steven A. Middleton、Lee M. Greenberger

  DOI：10.1016/j.bmcl.2008.05.024

  日期：2008.6

  We herein disclose a novel series of 4-aminopyrimidine-5-carbaldehyde oximes that are potent and selective inhibitors of both EGFR and ErbB-2 tyrosine kinases, with IC50 values in the nanomolar range. Structure-activity relationship (SAR) studies elucidated a critical role for the 4-amino and C-6 arylamino moieties. The X-ray co-crystal structure of EGFR with 37 was determined and validated our design rationale. (C) 2008 Elsevier Ltd. All rights reserved.