4-(Boc-氨基乙基氧基)苯甲腈 | 919085-52-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 4-(Boc-氨基乙基氧基)苯甲腈
• 中文别名: 4-(Boc-氨基乙氧基)苄腈
• 英文名称: tert-butyl (2-(4-cyanophenoxy)ethyl)carbamate
• 英文别名: 4-(Boc-aminoethyloxy)benzonitrile；tert-butyl N-[2-(4-cyanophenoxy)ethyl]carbamate
• CAS: 919085-52-2
• 化学式: C₁₄H₁₈N₂O₃
• 分子量: 262.309
• InChiKey: LTUFIJMRYINTOU-UHFFFAOYSA-N

物化性质

• 沸点：
  434.8±25.0 °C(Predicted)
• 密度：
  1.12±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  71.4
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 储存条件：
  室温且干燥环境下使用。

反应信息

• 作为反应物：
  描述：

  4-(Boc-氨基乙基氧基)苯甲腈 在 N-甲基吗啉 、 盐酸 、 羟胺 、 溶剂黄146 作用下， 以 四氢呋喃 、 乙醇 、 水 为溶剂， 反应 20.25h， 生成 C₂₂H₂₂N₂O₅S
  参考文献：
  名称：

  Discovery of O-(3-carbamimidoylphenyl)-l-serine amides as matriptase inhibitors using a fragment-linking approach

  摘要：

  Matriptase is a cell-surface trypsin-like serine protease of epithelial origin, which cleaves and activates proteins including hepatocyte growth factor/scatter factor and proteases such as uPA, which are involved in the progression of various cancers. Here we report a fragment-linking approach, which led to the discovery of O-(3-carbamimidoylphenyl)-L-serine amides as potent matriptase inhibitors. The co-crystal structure of one of the potent inhibitors, 6 in complex with matriptase catalytic domain validated the working hypothesis guiding the development of this congeneric series and revealed the structural basis for matriptase inhibition. Replacement of a naphthyl group in 6 with 2,4,6-tri-isopropyl phenyl resulted in 10 with improved matriptase inhibition, which exhibited significant primary tumor growth inhibition in a mouse model of prostate cancer. Compounds such as 10, identified using a fragment-linking approach, can be explored further to understand the role of matriptase as a drug target in cancer and inflammation. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.12.008
• 作为产物：
  描述：

  N-(叔丁氧羰基)乙醇胺 在 caesium carbonate 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 18.25h， 生成 4-(Boc-氨基乙基氧基)苯甲腈
  参考文献：
  名称：

  [EN] PYRIDIN-3-YL ACETIC ACID DERIVATIVES AS INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION
  [FR] DÉRIVÉS D'ACIDE PYRIDIN-3-YL-ACÉTIQUE EN TANT QU'INHIBITEURS DE LA RÉPLICATION DU VIRUS DE L'IMMUNODÉFICIENCE HUMAINE

  摘要：

  公开号：

  WO2019244066A3

文献信息

• WO2007/69986
  申请人：——

  公开号：——

  公开（公告）日：——
• CYCLIC ANILINO-PYRIDINOTRIAZINES AS GSK-3 INHIBITORS
  申请人：Janssen Pharmaceutica NV

  公开号：EP1904461B1

  公开（公告）日：2009-08-12
• Discovery of potent small molecule inhibitors of histone lysine methyltransferase NSDs
  作者：Lianhua Piao、Ying Gao、Xiaoshuang Xu、Yangyang Su、Yanong Daniel Wang、Jie Zhou、Yang Gao、Jin Fang、Qihui Li、Shan Chang、Ren Kong

  DOI：10.1016/j.ejmech.2024.116264

  日期：2024.3
• CYCLIC ANILINO - PYRIDINOTRIAZINES
  申请人：Rombouts Frederik Jan Rita

  公开号：US20100222574A1

  公开（公告）日：2010-09-02

  The present invention concerns the compounds of formula (I), the N-oxide forms, the pharmaceutically acceptable addition salts and the stereochemically isomeric forms thereof, wherein m represents 1, n represents 1, Z represents N or C, in particular N; —X 1 — represents C 1-4 alkyl, in particular methyl; —X 2 — represents —C 1-4 alkyl- or —C 1-4 alkyl-NR 7 —, in particular propyl, -ethyl-NR 7 — or -propyl-NR 7 —; —Y— represents-NR 2 —C 1-6 alkyl-CO—NR 4 —, -Het 1 -C 1-6 alkyl-CO—NR 5 — or -Het 2 -CO—NR 6 — and wherein the —C 1-6 alkyl-linker of —NR 2 —C 1-6 alkyl-CO—NR 4 — or -Het 1 -C 1-6 alkyl-CO—NR 5 — is optionally substituted with one or where possible two or more substituents selected from hydroxy, halo and phenyl; R 1 represents hydrogen, chloro, fluoro or bromo; R 2 represents —C 1-4 alkyl-, in particular ethyl or methyl; R 7 represents hydrogen; R 8 represents hydrogen; R 4 , R 5 and R 6 represent hydrogen; Het 1 is selected from piperazinyl or piperidinyl, in particular -piperazinyl; Het 2 selected from pyrrolidinyl or piperidinyl, in particular pyrrolidinyl wherein said pyrrolidinyl is optionally substituted with hydroxy.
• COMPOUNDS AND COMPOSITIONS FOR THE TREATMENT OF PARASITIC DISEASES
  申请人：CHATTERJEE Arnab Kumar

  公开号：US20160333012A1

  公开（公告）日：2016-11-17

  The present invention provides compounds of formula I: or a pharmaceutically acceptable salt, tautomer, or stereoisomer, thereof, wherein the variables are as defined herein. The present invention further provides pharmaceutical compositions comprising such compounds and methods of using such compounds for treating, preventing, inhibiting, ameliorating, or eradicating the pathology and/or symptomology of a disease caused by a Plasmodium parasite, such as malaria.