cis-3-(dimethylaminomethylene)oxindole | 141210-64-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: cis-3-(dimethylaminomethylene)oxindole
• 英文别名: 3-(N,N-dimethylaminomethylene)indolin-2-one；3-Dimethylaminomethylenindolin-2-on；(3E)-3-[(dimethylamino)methylidene]-1,3-dihydro-2H-indol-2-one；(3E)-3-(dimethylaminomethylidene)-1H-indol-2-one
• CAS: 141210-64-2
• 化学式: C₁₁H₁₂N₂O
• mdl: MFCD00552155
• 分子量: 188.229
• InChiKey: GRHZRAGCCPFBLA-VQHVLOKHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  3-Dimethylaminomethylene-2,3-dihydro-1H-indol-2-one 在 盐酸 作用下， 以 乙醇 为溶剂， 反应 5.5h， 生成 cis-3-(dimethylaminomethylene)oxindole
  参考文献：
  名称：

  Lactam and amide acetals. 69. Synthesis and properties of 3-(aminomethylene)-2-indolinone derivatives

  摘要：

  DOI：

  10.1007/bf00484357

文献信息

• Alpha carbolines and uses thereof
  申请人：Hepperle E. Michael

  公开号：US20070207997A1

  公开（公告）日：2007-09-06

  This invention provides alpha-carboline compounds of formula I: wherein R 1 , R 2 , R 3 , R 4 , R 5 , and x are as described in the specification. The compounds are useful for treating inflammatory diseases and cancer.

  这项发明提供了式I的α-咔啉化合物： 其中R1、R2、R3、R4、R5和x如规范中所述。这些化合物可用于治疗炎症性疾病和癌症。
• NOVEL 4-AMINO-N-HYDROXY-BENZAMIDES FOR THE TREATMENT OF CANCER
  申请人：Lin Xianfeng

  公开号：US20120190700A1

  公开（公告）日：2012-07-26

  The present invention provides compounds of formula or pharmaceutically acceptable salts, esters or stereoisomers thereof, wherein R 1 to R 4 , A and Y have the meanings given herein, as well as methods for making those compounds and their use as medicament, in particular as medicament for the treatment of cancer.

  本发明提供了以下结构的化合物或其药用盐、酯或立体异构体，其中R1至R4、A和Y具有本文中给出的含义，以及制备这些化合物的方法以及它们作为药物的用途，特别是作为治疗癌症的药物。
• Design, Synthesis and Preliminary Biological Evaluation of Novel Benzyl Sulfoxide 2-Indolinone Derivatives as Anticancer Agents
  作者：Lin Tang、Tao Peng、Gang Wang、Xiaoxue Wen、Yunbo Sun、Shouguo Zhang、Shuchen Liu、Lin Wang

  DOI：10.3390/molecules22111979

  日期：——

  In this work, a series of novel benzyl sulfoxide 2-indolinone derivatives was designed and synthesized as potent anticancer agents. Tyrosine kinase inhibitory activity assay indicated that most of the compounds showed significant activity. The in vitro antiproliferative activity of these compounds was further investigated against five human cancer cell lines (HeLa, HepG2, MCF-7, SCC-15, and A549).

  在这项工作中，设计并合成了一系列新型苄基亚砜 2-吲哚满酮衍生物作为有效的抗癌剂。酪氨酸激酶抑制活性测定表明，大多数化合物显示出显着的活性。进一步研究了这些化合物对五种人类癌细胞系（HeLa、HepG2、MCF-7、SCC-15 和 A549）的体外抗增殖活性。几种化合物表现出明显的活性。其中，(Z)-3-(((4-bromobenzyl)sulfinyl)methylene)indolin-2-one(6j)和(Z)-3-((benzylsulfinyl)methylene)-5-bromoindolin-2-one( 6o) 被发现是有效的酪氨酸激酶抑制剂（IC50 分别为 1.34 和 2.69 μM），此外还具有显着的抗肿瘤潜力（6j 或 6o 的平均 IC50 值小于 40 μM）。
• Probes, systems, and methods for drug discovery
  申请人：——

  公开号：US20030125315A1

  公开（公告）日：2003-07-03

  Aspects of the present invention include probes, methods, systems that have stand alone utility and may comprise features of a drug discovery system or method. The present invention also includes pharmaceutical compositions. In more detail, the present invention provides molecular probes and methods for producing molecular probes. The present invention provides also provides systems and methods for new drug discovery. An embodiment of the present invention utilizes sets of probes of the present invention and a new approach to computational chemistry in a drug discovery method having increased focus in comparison to heretofore utilized combinatorial chemistry. The present invention also provides computer software and hardware tools useful in drug discovery systems. In an embodiment of a drug discovery method of the present invention in silico methods and in biologico screening methods are both utilized to maximize the probability of success while minimizing the time and number of wet laboratory steps necessary to achieve the success.

  本发明的方面包括探针、方法、系统，具有独立实用性并可能包括药物发现系统或方法的特征。本发明还包括制药组合物。更详细地说，本发明提供了分子探针和制备分子探针的方法。本发明还提供了新药物发现的系统和方法。本发明的实施例利用本发明的探针集和一种新的计算化学方法在药物发现方法中具有更高的聚焦度，相比之前使用的组合化学方法。本发明还提供了在药物发现系统中有用的计算机软件和硬件工具。在本发明的药物发现方法的实施例中，同时利用了基于计算机的方法和生物筛选方法，以最大化成功的可能性，同时最小化必要的湿实验步骤的时间和数量。
• ALPHA CARBOLINES AND USES THEREOF
  申请人：Hepperle Michael E.

  公开号：US20100311715A1

  公开（公告）日：2010-12-09

  This invention provides alpha-carboline compounds of formula I: wherein R 1 , R 2 , R 3 , R 4 , R 5 , and x are as described in the specification. The compounds are useful for treating inflammatory diseases and cancer.

  本发明提供了式I的α-咔啉化合物：其中R1，R2，R3，R4，R5和x如规范所述。该化合物可用于治疗炎症性疾病和癌症。

表征谱图