N-(2,2-dimethoxyethyl)-1-(4-methylphenyl)methanimine | 54879-70-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-(2,2-dimethoxyethyl)-1-(4-methylphenyl)methanimine
• CAS: 54879-70-8
• 化学式: C₁₂H₁₇NO₂
• 分子量: 207.272
• InChiKey: WKMBADJHEKNTCX-UHFFFAOYSA-N

物化性质

• 沸点：
  277.9±40.0 °C(Predicted)
• 密度：
  0.97±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  30.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2922199090

反应信息

• 作为反应物：
  描述：

  N-(2,2-dimethoxyethyl)-1-(4-methylphenyl)methanimine 在 氯甲酸乙酯 、 亚磷酸三乙酯 、 四氯化钛 作用下， 以 氯仿 为溶剂， 以9.02 g的产率得到6-甲基异喹啉
  参考文献：
  名称：

  突变B-Raf途径的选择性抑制剂：有效和口服生物利用氨基异喹啉的发现。

  摘要：

  提出并优化了一系列新颖的氨基异喹啉类作为突变B-Raf途径的有效，选择性和有效抑制剂。N-连接的吡啶基嘧啶苯甲酰胺2被确定为B-Raf酶的有效，适度选择性抑制剂。用氨基异喹啉核心取代苯甲酰胺可显着改善激酶选择性，并赋予良好的药代动力学特性，从而在异种移植模型中鉴定出1为有效的抗肿瘤药。

  DOI：

  10.1021/jm901081g
• 作为产物：
  描述：

  对甲基苯甲醛 、 氨基乙醛缩二甲醇 以 氯仿 为溶剂， 生成 N-(2,2-dimethoxyethyl)-1-(4-methylphenyl)methanimine
  参考文献：
  名称：

  突变B-Raf途径的选择性抑制剂：有效和口服生物利用氨基异喹啉的发现。

  摘要：

  提出并优化了一系列新颖的氨基异喹啉类作为突变B-Raf途径的有效，选择性和有效抑制剂。N-连接的吡啶基嘧啶苯甲酰胺2被确定为B-Raf酶的有效，适度选择性抑制剂。用氨基异喹啉核心取代苯甲酰胺可显着改善激酶选择性，并赋予良好的药代动力学特性，从而在异种移植模型中鉴定出1为有效的抗肿瘤药。

  DOI：

  10.1021/jm901081g

文献信息

• [EN] THIENO[3,2-d]PYRIMIDINE DERIVATIVES HAVING INHIBITORY ACTIVITY FOR PROTEIN KINASES<br/>[FR] DÉRIVÉS THIÉNO[3,2-D]PYRIMIDINES AYANT UNE ACTIVITÉ INHIBITRICE POUR DES PROTÉINES KINASES
  申请人：HANMI PHARM IND CO LTD

  公开号：WO2013100632A1

  公开（公告）日：2013-07-04

  Provided are a thieno[3,2-d]pyrimidine derivative of formula (I) or a pharmaceutically acceptable salt thereof having inhibitory activity for protein kinase, and a pharmaceutical composition comprising same for prevention and treatment of abnormal cell growth diseases.

  提供一种具有蛋白激酶抑制活性的噻吩[3,2-d]嘧啶衍生物（化学式（I））或其药用可接受的盐，以及包含该衍生物的药物组合物，用于预防和治疗异常细胞生长疾病。
• WO2007/76092
  申请人：——

  公开号：——

  公开（公告）日：——
• Multisubstrate inhibitors of dopamine .beta.-hydroxylase. 2. Structure-activity relationships at the phenethylamine binding site
  作者：Lawrence I. Kruse、Carl Kaiser、Walter E. DeWolf、James S. Frazee、Stephen T. Ross、Joyce Wawro、Merrie Wise、Kathryn E. Flaim、John L. Sawyer

  DOI：10.1021/jm00386a008

  日期：1987.3

  1-Aralkylimidazole-2-thiones have been shown to be potent multisubstrate inhibitors of dopamine beta-hydroxylase (DBH; EC 1.14.17.1). In the present study, a series of 1-benzylimidazole-2-thiones was prepared to explore the effects of substitution in the benzyl ring on the inhibition of DBH. A detailed structure-activity relationship for in vitro activity was discovered and this was shown by a modified Hansch analysis to correlate (r = 0.91) with four key structural features of the benzyl ring: the presence of a hydroxyl at the 4-position, molar refractivity at the 3-, 4-, and 5-positions, inductive effects of the substituents at the 3-, 4-, and 5-positions, and pi-electron density. The affinity (Kis) of eight substituted inhibitors for DBH was shown to correlate (r = 0.75) with the affinity (KD) of comparably substituted tyramines for the ternary DBH-oxygen-tyramine complex. This correlate is used to support the hypothesis that binding of inhibitor to DBH occurs in a fashion that mimics the binding of tyramine substrates. The most potent inhibitors were selected for study in vivo in the spontaneously hypertensive rat model of hypertension. The changes in vascular dopamine and norepinephrine levels that resulted from oral administration of the inhibitors corresponded to the observed reduction in mean arterial blood pressure. A divergence between in vitro potency and in vivo efficacy upon oral dosing was noted and is suggested to result from an in vivo metabolic conjugation of the phenolic group of inhibitor.
• Selective Inhibitors of the Mutant B-Raf Pathway: Discovery of a Potent and Orally Bioavailable Aminoisoquinoline
  作者：Adrian L. Smith、Frenel F. DeMorin、Nick A. Paras、Qi Huang、Jeffrey K. Petkus、Elizabeth M. Doherty、Thomas Nixey、Joseph L. Kim、Douglas A. Whittington、Linda F. Epstein、Matthew R. Lee、Mark J. Rose、Carol Babij、Manory Fernando、Kristen Hess、Quynh Le、Pedro Beltran、Josette Carnahan

  DOI：10.1021/jm901081g

  日期：2009.10.22

  The discovery and optimization of a novel series of aminoisoquinolines as potent, selective, and efficacious inhibitors of the mutant B-Raf pathway is presented. The N-linked pyridylpyrimidine benzamide 2 was identified as a potent, modestly selective inhibitor of the B-Raf enzyme. Replacement of the benzamide with an aminoisoquinoline core significantly improved kinase selectivity and imparted favorable

  提出并优化了一系列新颖的氨基异喹啉类作为突变B-Raf途径的有效，选择性和有效抑制剂。N-连接的吡啶基嘧啶苯甲酰胺2被确定为B-Raf酶的有效，适度选择性抑制剂。用氨基异喹啉核心取代苯甲酰胺可显着改善激酶选择性，并赋予良好的药代动力学特性，从而在异种移植模型中鉴定出1为有效的抗肿瘤药。