预约演示

更新于：2025-05-07

Azotomycin

含氮霉素

更新于：2025-05-07

概要

基本信息

药物类型

小分子化药

别名

靶点

ASN

作用方式

抑制剂

作用机制

ASN抑制剂(天冬酰胺抑制剂)

治疗领域-

在研适应症-

非在研适应症-

原研机构

Pfizer Inc.

在研机构

Pfizer Inc.

非在研机构-

权益机构-

最高研发阶段临床1期

首次获批日期-

最高研发阶段(中国)-

特殊审评-

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结构/序列

分子式C17H23N7O8

InChIKeyMNHVIVWFCMBFCV-AVGNSLFASA-N

CAS号7644-67-9

关联

100 项与含氮霉素相关的临床结果

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100 项与含氮霉素相关的转化医学

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100 项与含氮霉素相关的专利（医药）

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项与含氮霉素相关的文献（医药）

2007-01-01·Bioorganic & Medicinal Chemistry3区 · 医学

QSAR study of anticoccidial activity for diverse chemical compounds: Prediction and experimental assay of trans-2-(2-nitrovinyl)furan

3区 · 医学

Article

作者: Yenny González-Díaz ; Nilo Castañedo ; Eugenio Uriarte ; Humberto González-Díaz ; Lourdes Santana ; Ervelio Olazábal

In this work we report a QSAR model that discriminates between chemically heterogeneous classes of anticoccidial and non-anticoccidial compounds. For this purpose we used the Markovian Chemicals in silico Design (MARCH-INSIDE) approach J. Mol. Mod.2002, 8, 237-245; J. Mol. Mod.2003, 9, 395-407]. Linear discriminant analysis allowed us to fit the discriminant function. This function correctly classifies 86.67% of anticoccidial compounds and 96.23% of inactive compounds in the training series. Overall classification is 94.12%. We validated the model by means of an external predicting series, with 86.96% of global predictability. Remarkably, the present model is based on topological as well as configuration-dependent molecular descriptors. Therefore, the model performs timely calculations and allows discrimination between Z/E and chiral isomers. Finally, to exemplify the use of the model in practice we report the prediction and experimental assay of trans-2-(2-nitrovinyl)furan. It is notable that lesion control was 72.86% at mg/kg of body weight with respect to 60% at 125 mg/kg for amprolium (control drug). The back-projection map for this compound predicts a high level of importance for the double bond and for the nitro group in the trans position. We conclude that the MARCH-INSIDE approach enables the accurate fast track identification of anticoccidial hits. Moreover, trans-2-(2-nitrovinyl)furan seems to be a promising drug for the treatment of coccidiosis.

2006-02-01·Journal of Molecular Modeling

Non-stochastic and stochastic linear indices of the molecular pseudograph’s atom-adjacency matrix: a novel approach for computational in silico screening and “rational” selection of new lead antibacterial agents

Article

作者: Martinez, Yamile ; Zaldivar, Vicente Romero ; Bernal, Milagros Garcia ; Marrero-Ponce, Yovani ; Castro, Eduardo A. ; Abalo, Ricardo Grau ; Marrero, Ricardo Medina ; Torrens, Francisco

A novel approach (TOMOCOMD-CARDD) to computer-aided "rational" drug design is illustrated. This approach is based on the calculation of the non-stochastic and stochastic linear indices of the molecular pseudograph's atom-adjacency matrix representing molecular structures. These TOMOCOMD-CARDD descriptors are introduced for the computational (virtual) screening and "rational" selection of new lead antibacterial agents using linear discrimination analysis. The two structure-based antibacterial-activity classification models, including non-stochastic and stochastic indices, classify correctly 91.61% and 90.75%, respectively, of 1525 chemicals in training sets. These models show high Matthews correlation coefficients (MCC=0.84 and 0.82). An external validation process was carried out to assess the robustness and predictive power of the model obtained. These QSAR models permit the correct classification of 91.49% and 89.31% of 505 compounds in an external test set, yielding MCCs of 0.84 and 0.79, respectively. The TOMOCOMD-CARDD approach compares satisfactorily with respect to nine of the most useful models for antimicrobial selection reported to date. Finally, an in silico screening of 87 new chemicals reported in the anti-infective field with antibacterial activities is developed showing the ability of the TOMOCOMD-CARDD models to identify new lead antibacterial compounds.

2005-04-01·Bioorganic & Medicinal Chemistry

Atom, atom-type, and total nonstochastic and stochastic quadratic fingerprints: a promising approach for modeling of antibacterial activity

Article

作者: Castro, Eduardo A. ; Martinez, Yamile ; Marrero-Ponce, Yovani ; Romero-Zaldivar, Vicente ; Medina-Marrero, Ricardo ; Torrens, Francisco

The TOpological MOlecular COMputer Design (TOMOCOMD-CARDD) approach has been introduced for the classification and design of antimicrobial agents using computer-aided molecular design. For this propose, atom, atom-type, and total quadratic indices have been generalized to codify chemical structure information. In this sense, stochastic quadratic indices have been introduced for the description of the molecular structure. These stochastic fingerprints are based on a simple model for the intramolecular movement of all valence-bond electrons. In this work, a complete data set containing 1006 antimicrobial agents is collected and presented. Two structure-based antibacterial activity classification models have been generated. The models (including nonstochastic and stochastic indices) classify correctly more than 90% of 1525 compounds in training sets. These models permit the correct classification of 92.28% and 89.31% of 505 compounds in an external test sets. The TOMOCOMD-CARDD approach, also, satisfactorily compares with respect to nine of the most useful models for antimicrobial selection reported to date. Finally, a virtual screening of 87 new compounds reported in the antiinfective field with antibacterial activities is developed showing the ability of the TOMOCOMD-CARDD models to identify new leads as antibacterial.

100 项与含氮霉素相关的药物交易

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