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JR-227 | 1428637-34-6

中文名称
——
中文别名
——
英文名称
JR-227
英文别名
methyl 4-[(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride
JR-227化学式
CAS
1428637-34-6
化学式
C10H12N4O2*ClH
mdl
——
分子量
256.692
InChiKey
CDKSKFFIGWWKCN-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    0.71
  • 重原子数:
    17.0
  • 可旋转键数:
    3.0
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.1
  • 拓扑面积:
    100.56
  • 氢给体数:
    3.0
  • 氢受体数:
    4.0

反应信息

  • 作为产物:
    参考文献:
    名称:
    Evaluation of guanylhydrazone derivatives as inhibitors of Candida rugosa digestive lipase: Biological, biophysical, theoretical studies and biotechnological application
    摘要:
    This work aimed to evaluate the inhibition of Candida rugosa lipase by five guanylhydrazone derivatives through biological, biophysical and theoretical studies simulating physiologic conditions. The compound LQM11 (IC50 = 14.70 mu M) presented the highest inhibition against the enzyme. Therefore, for a better understanding of the interaction process, spectroscopic and theoretical studies were performed. Fluorescence and UV-vis assays indicate a static quenching mechanism with non-fluorescent supramolecular complex formation and changing the native protein structure. The binding process was spontaneous (Delta G < 0) and electrostatic forces (Delta H < 0 and Delta S > 0) played a preferential role in stabilizing the complex ligand-lipase. The compounds were classified as non-competitive inhibitors using orlistat as a reference in competition studies. Based on the H-1 NMR assays it was possible to propose the sites of ligand (epitope) that bind preferentially to the enzyme and the theoretical studies were consistent with the experimental results. Finally, LQM11 was efficient as a lipase inhibitor of the crude intestinal extract of larvae of Rhynchophorus palmarum, an important agricultural plague, showing potential for control of this pest. Within this context, the real potential of this biotechnological application deserves further studies.
    DOI:
    10.1016/j.bioorg.2019.03.030
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文献信息

  • Improving the inhibitory activity of arylidenaminoguanidine compounds at the N-methyl-d-aspartate receptor complex from a recursive computational-experimental structure–activity relationship study
    作者:Joshua R. Ring、Fang Zheng、Aaron J. Haubner、John M. Littleton、Peter A. Crooks
    DOI:10.1016/j.bmc.2013.01.051
    日期:2013.4
    Using a combination of both the partial least squares (PLS) and back-propagation artificial neural network (ANN) pattern recognition methods, several models have been developed to predict the activity of a series of arylidenaminoguanidine analogs as inhibitory modulators of the N-methyl-D-aspartate receptor complex. This was done by correlating structural and physicochemical descriptors obtained from computation software with the experimentally observed [H-3]MK-801 displacement ability of a small library of synthesized and in vitro screened arylidenaminoguanidines. Results for the generated PLS model were r(2) = 0.814, rmsd = 0.208, r(CV)(2) = 0.714, loormsd = 0.261. The ANN model was created utilizing the eleven descriptors from the PLS model for comparison. The quality of the ANN model (r(2)=0.828, rmsd = 0.200, r(CV)(2) = 0.721, loormsd = 0.257) is similar to the PLS model, and indicates that the feature between the inputs and the output is majorly linear. These computational models were able to predict inhibition of the NMDA receptor complex by this series of compounds in silico, affording a predictive structure-based 'pre-screening' paradigm for the arylideneaminoguanidine analogs. (C) 2013 Elsevier Ltd. All rights reserved.
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