Tag: M.W:200-300

Hanke, Thomas; Lamers, Christina; Gomez, Roberto Carrasco; Schneider, Gisbert; Werz, Oliver; Schubert-Zsilavecz, Manfred published an article about the compound: 4-(4-Bromophenyl)-5-methylthiazol-2-amine( cas:65705-44-4,SMILESS:NC1=NC(C2=CC=C(Br)C=C2)=C(C)S1 ).Product Details of 65705-44-4. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:65705-44-4) through the article.

The concept of dual PPARα/γ activation was originally proposed as a new approach for the treatment of the metabolic syndrome. However, recent results indicated that PPARα as well as PPARγ activation might also be beneficial in the treatment of inflammatory diseases and cancer. We have recently identified aminothiazole-featured pirinixic acids as dual 5-lipoxygenase (5-LO) and microsomal prostaglandin E2 synthase-1 (mPGES-1) inhibitors. Here we present the structure-activity relationship of these aminothiazole-featured pirinixic acids as dual PPARα/γ agonists and discuss their advantages with their potential as dual 5-LO/mPGES-1 inhibitors in inflammatory and cancer diseases. Various pirinixic acid derivatives had already been identified as dual PPARα/γ agonists. However, within this series of aminothiazole-featured pirinixic acids we were able to identify the most potent selective PPARγ agonistic pirinixic acid derivative (compound 13, (2-[(4-chloro-6-{[4-(naphthalen-2-yl)-1,3-thiazol-2-yl]amino}pyrimidin-2-yl)sulfanyl]octanoic acid)). Therefore, docking of 13 on PPARγ was performed to determine the potential binding mode.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

COA of Formula: C10H7F2N3O. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Design, Synthesis, and In Vitro and In Vivo Evaluation of Novel Fluconazole-Based Compounds with Promising Antifungal Activities. Author is Shafiei, Mohammad; Toreyhi, Hossein; Firoozpour, Loghman; Akbarzadeh, Tahmineh; Amini, Mohsen; Hosseinzadeh, Elaheh; Hashemzadeh, Mehrnoosh; Peyton, Lee; Lotfali, Ensieh; Foroumadi, Alireza.

Demand has arisen for developing new azole antifungal agents with the growth of the resistant rate of infective fungal species to current azole antifungals in recent years. Accordingly, the present study reports the synthesis of novel fluconazole (FLC) analogs bearing urea functionality that led to discovering new azole agents with promising antifungal activities. In particular, compounds 8b (I) and 8c (II) displayed broad-spectrum activity and superior in vitro antifungal capabilities compared to the standard drug FLC against sensitive and resistant Candida albicans (C. albicans). The highly active compounds 8b and 8c had potent antibiofilm properties against FLC-resistant C. albicans species. Addnl., these compounds exhibited very low toxicity for three mammalian cell lines and human red blood cells. Time-kill studies revealed that our synthesized compounds displayed a fungicidal mechanism toward fungal growth. Furthermore, a d. functional theory (DFT) calculation, addnl. docking, and independent gradient model (IGM) studies were performed to analyze their structure-activity relationship (SAR) and to assess the mol. interactions in the related target protein. Finally, in vivo results represented a significant reduction in the tissue fungal burden and improvements in the survival rate in a mice model of systemic candidiasis along with in vitro and in silico studies, demonstrating the therapeutic efficiency of compounds 8b and 8c as novel leads for candidiasis drug discovery.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 4-(4-Bromophenyl)-5-methylthiazol-2-amine(SMILESS: NC1=NC(C2=CC=C(Br)C=C2)=C(C)S1,cas:65705-44-4) is researched.Electric Literature of C4H7BrO2. The article 《Discovery of thiazolyl-phthalazinone acetamides as potent glucose uptake activators via high-throughput screening》 in relation to this compound, is published in Bioorganic & Medicinal Chemistry Letters. Let’s take a look at the latest research on this compound (cas:65705-44-4).

With the aim to discover orally active small mols. that stimulate glucose uptake, high throughput screening of a library of 5000 drug-like compounds was conducted in differentiated skeletal muscle cells in presence of insulin. N-Substituted phthalazinone acetamide was identified as a potential glucose uptake modulator. Several novel derivatives were synthesized to establish structure activity relationships. Identified lead thiazolyl-phthalazinone acetamide (7114863; I) increased glucose uptake (EC50 of 0.07±0.02 μM) in differentiated skeletal muscle cells in presence of insulin. Furthermore, I was superior to rosiglitazone under similar exptl. conditions without inducing PPAR-γ agonist activity thus making it a very interesting scaffold.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 86404-63-9, is researched, Molecular C10H7F2N3O, about Four novel Co(II) and Mn(II) coordination polymers with triazolyl derivate: Syntheses, crystal structures and magnetic properties, the main research direction is manganese cobalt fluorophenyltriazolylethanone azido dicyanamide polymeric preparation antiferromagnetic ferromagnetic; crystal structure manganese cobalt fluorophenyltriazolylethanone azido dicyanamide coordination polymer.Recommanded Product: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone.

Four novel coordination polymers, 1-dimensional chains [M(PTE)2(N3)2]n (M = Mn for 1 and Co for 2), and two-dimensional layers [M(PTE)2(dca)2]n (M = Mn for 3 and Co for 4) (PTE = 1-(2,4-difluorophenyl-2-(1H-1,2,4-triazol-1-yl)ethanone), dca = dicyanamide anion, N(CN)2 -), were synthesized under mild ambient conditions and structurally characterized by single crystal x-ray diffraction. In all four crystal structures, the metal atoms adopt octahedral coordination geometry with six N atoms from two monodentate PTE ligands and four azido (or dca) bridging ligands. The crystal structures of 1 and 2 are isostructural 1-dimensional polymeric chains, alternatively linked by double end-on and double end-to-end azido bridges. However, the bent dca ligands as bidentate μ2-1,5 bridging ligands interlink the octahedral metal units to lead to 2-dimensional (4,4) grid networks in 3 and 4. Temperature-dependent magnetic measurements in 2-300 K were performed for these four polymers, and suggest alternative ferro- and antiferromagnetic couplings for end-on and end-to-end azido bridges in 1, and the dominant ferromagnetic coupling in 2, resp. Both polymers 3 and 4 show weak antiferromagnetic exchanges through the μ2-1,5-dca bridges. The effects of auxiliary coligands on the structure and the nature of these magnetic exchanges are discussed in the light of the crystal structures.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Sheng, Chunquan; Chen, Yi; Zhang, Wannian; Song, Yunlong; Ji, Haitao; Zhou, Youjun; Zhu, Ju; Lu, Jiaguo published the article 《Optimization of the synthesis of the key intermediate of fluconazole by the orthogonal experimental design》. Keywords: fluconazole intermediate preparation optimization.They researched the compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone( cas:86404-63-9 ).Application of 86404-63-9. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:86404-63-9) here.

Optimization of the preparation of 1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole methanesulfonate, an intermediate in fluconazole synthesis, by reacting 2′,4′-difluoro-2-(1H-1,2,4-triazol-1-yl)acetophenone with trimethylsulfoxonium iodide was carried out using orthogonal exptl. design. The yield reached 62.34%.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 86404-63-9, is researched, SMILESS is FC1=CC=C(C(CN2N=CN=C2)=O)C(F)=C1, Molecular C10H7F2N3OJournal, Article, Research Support, N.I.H., Extramural, Research Support, Non-U.S. Gov’t, Journal of Medicinal Chemistry called Alkylated Piperazines and Piperazine-Azole Hybrids as Antifungal Agents, Author is Thamban Chandrika, Nishad; Shrestha, Sanjib K.; Ngo, Huy X.; Tsodikov, Oleg V.; Howard, Kaitlind C.; Garneau-Tsodikova, Sylvie, the main research direction is alkylated piperazine azole hybrid synthesis antifungal.COA of Formula: C10H7F2N3O.

The extensive use of fluconazole (FLC) and other azole drugs has caused the emergence and rise of azole-resistant fungi. The fungistatic nature of FLC in combination with toxicity concerns have resulted in an increased demand for new azole antifungal agents. Herein, we report the synthesis and antifungal activity of novel alkylated piperazines and alkylated piperazine-azole hybrids, their time-kill studies, their hemolytic activity against murine erythrocytes, as well as their cytotoxicity against mammalian cells. Many of these mols. exhibited broad-spectrum activity against all tested fungal strains, with excellent min. inhibitory concentration (MIC) values against non-albicans Candida and Aspergillus strains. The most promising compounds were found to be less hemolytic than the FDA-approved antifungal agent voriconazole (VOR). Finally, we demonstrate that the synthetic alkylated piperazine-azole hybrids do not function by fungal membrane disruption, but instead by disruption of the ergosterol biosynthetic pathway via inhibition of the 14α-demethylase enzyme present in fungal cells.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Application In Synthesis of 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Design and synthesis of new fluconazole analogues.

We have synthesized new fluconazole analogs containing two different 1,2,3-triazole units in the side chain. The synthesis of new amide analogs using a variety of acids is also described. All the compounds showed very good antifungal activity. A hemolysis study of the most active compounds I and II showed that both compounds did not cause any hemolysis at the dilutions tested. These compounds did not exhibit any toxicity to L929 cells at MIC and lower concentrations In the docking study, the overall binding mode of I and II appeared to be reasonable and provided a good insight into the structural basis of inhibition of Candida albicans Cyp51 by these compounds

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

COA of Formula: C10H7F2N3O. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Development and validation of a liquid chromatographic method for the stability study of a pharmaceutical formulation containing voriconazole using cellulose tris(4-chloro-3-methylphenylcarbamate) as chiral selector and polar organic mobile phases. Author is Servais, Anne-Catherine; Moldovan, Radu; Farcas, Elena; Crommen, Jacques; Roland, Isabelle; Fillet, Marianne.

The ophthalmic solution of voriconazole, i.e. (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol, made from an injection formulation which also contains sulfobutylether-β-cyclodextrin sodium salt as an excipient (Vfend), is used for the treatment of fungal keratitis. A liquid chromatog. (LC) method using polar organic mobile phase and cellulose tris(4-chloro-3-methylphenylcarbamate) coated on silica as chiral stationary phase was successfully developed to evaluate the chiral stability of the ophthalmic solution The percentage of methanol (MeOH) in the mobile phase containing acetonitrile (ACN) as the main solvent significantly influenced the retention and resolution of voriconazole and its enantiomer ((2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol). The optimized mobile phase consisted of ACN/MeOH/diethylamine/trifluoroacetic acid (80/20/0.1/0.1; volume/volume/volume/volume). The method was found to be selective not only regarding the enantiomer of voriconazole but also regarding the specified impurities described in the monograph from the European Pharmacopoeia. The LC method was then fully validated applying the strategy based on total measurement error and accuracy profiles. Under the selected conditions, the determination of 0.1% of voriconazole enantiomer could be performed. Finally, a stability study of the ophthalmic solution was conducted using the validated LC method.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Reference of 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Structure-Based Optimization of Azole Antifungal Agents by CoMFA, CoMSIA, and Molecular Docking. Author is Sheng, Chunquan; Zhang, Wannian; Ji, Haitao; Zhang, Min; Song, Yunlong; Xu, Hui; Zhu, Jie; Miao, Zhenyuan; Jiang, Qingfen; Yao, Jianzhong; Zhou, Youjun; Zhu, Jue; Lue, Jiaguo.

In a continuing effort to develop highly potent azole antifungal agents, the three-dimensional quant. structure-activity relationship methods, CoMFA and CoMSIA, were applied using a set of novel azole antifungal compounds The binding mode of the compounds at the active site of lanosterol 14α-demethylase was further explored using the flexible docking method. Various hydrophobic, van der Waals, π-π stacking, and hydrogen bonding interactions were observed between the azoles and the enzyme. Based on results from the mol. modeling, a receptor-based pharmacophore model was established to guide the rational optimization of the azole antifungal agents. Thus, a total of 57 novel azoles were designed and synthesized by a three-step optimization process. In vitro antifungal assay revealed that the antifungal activities of these novel azoles were greatly improved, which confirmed the reliability of the model from mol. modeling.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Discovery of highly potent novel antifungal azoles by structure-based rational design》. Authors are Wang, Wenya; Sheng, Chunquan; Che, Xiaoying; Ji, Haitao; Cao, Yongbing; Miao, Zhenyuan; Yao, Jianzhong; Zhang, Wannian.The article about the compound:1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanonecas:86404-63-9,SMILESS:FC1=CC=C(C(CN2N=CN=C2)=O)C(F)=C1).Name: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone. Through the article, more information about this compound (cas:86404-63-9) is conveyed.

On the basis of the active site of lanosterol 14α-demethylase from Candida albicans (CACYP51), a series of new azoles were designed and synthesized. All the new azoles show excellent in vitro activity against most of the tested pathogenic fungi, which represent a class of promising leads for the development of novel antifungal agents. The MIC80 value of compounds 8c, 8i and 8n against C. albicans is 0.001 μg/mL, indicating that these compounds are more potent than fluconazole, itraconazole and voriconazole. Flexible mol. docking was used to analyze the structure-activity relationships (SARs) of the compounds The designed compounds interact with CACYP51 through hydrophobic, van der Waals and hydrogen-bonding interactions.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics