Day: April 14, 2021

Chemistry is the experimental and theoretical study of materials on their properties at both the macroscopic and microscopic levels. 91-40-7, Name is 2-(Phenylamino)benzoic acid, molecular formula is C13H11NO2. In an article, author is Fierro, CM,once mentioned of 91-40-7, Formula: C13H11NO2.

The formation and isolation of benzisothiazole rings from the reactions of oxime-thiophenolate ligands

The reaction of [Ni(eftp)] (eftp = N, N-ethylene(6-formyl-4-methyliminatothiophenolato)] with hydroxylamine hydrochloride in the presence of potassium acetate in MeOH resulted in the formation of [Ni(L)(2)], L = 2-mercapto-5-methyl-3-({2-[(5-methylbenzo[d]isothiazol-7-ylmethylene)-amino]-ethylimino)-methyl)-benzonitrile. A single-crystal X-ray diffraction structural determination showed that the oxime groups of the proposed new binucleating ligand had reacted to produce a nitrite and an isothiazole ring, while two ligand molecules combined with one Ni(II) ion to form a new complex with a cis-S2N2 square-planar geometry. Also, the reaction of 2,6-diformyl-4-methylphenyl disulfide with hydroxylamine in MeCN resulted in the synthesis of 5-methyl-2-oxybenzo[d]isothiazole-7-carbaldehyde oxime, where an isothiazole ring had formed via the cleavage of the disulfide bond. Again, a single-crystal X-ray diffraction study confirmed the presence of a benzisothiazole product. (c) 2006 Elsevier B.V. All rights reserved.

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Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

 

In an article, author is Abdelmalek, O., once mentioned the application of 1719-19-3, Name is 2-Methyl-4-phenylbut-3-yn-2-ol, molecular formula is C11H12O, molecular weight is 160.21, MDL number is MFCD00041572, category is isothiazole. Now introduce a scientific discovery about this category, SDS of cas: 1719-19-3.

Geometric and Electronic Structure of Isoxazole and Isothiazole Derivatives by PM3 and Density Functional Theory

The geometric and electronic structure of isoxazole and isothiazole and the effect of methyl group substitution in isoxazole and isothiazole derivatives have been studied by PM3 method and density functional theory. In the present work, the calculated values, namely net charges, bond length, dipole moments, ionization potentials, electron-affinities and heats of formation are reported and discussed in terms. of the reactivity of isoxazole and isothiazole derivatives.

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Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

 

The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature. 3034-86-4, Name is Methyl 4-ethynylbenzoate, SMILES is O=C(OC)C1=CC=C(C#C)C=C1, in an article , author is Abdel-Magid, Ahmed F., once mentioned of 3034-86-4, Product Details of 3034-86-4.

Therapeutic Potential of GPR 120 Agonists for the Treatment of Type 2 Diabetes

The invention in this patent application relates to isothiazole and thiophene derivatives represented generally by formula (I), which are GPR120 agonists and may potentially be useful for the treatment of Type 2 diabetes mellitus, obesity, obesity-related disorders, impaired oral glucose tolerance, and insulin resistance. Statistics have shown that current drug therapies for Type 2 diabetes are lacking durable efficacy. More than half of patients on current oral medications fail to reach the targeted blood glucose control after 5 years of treatment. Thus, there is an urgent need for new drug therapies to treat Type 2 diabetes. Glucagon-like peptide-1 receptor (GLP-1) is a member of the glucagon receptor family of G protein-coupled receptors. It is a key regulator of glucose homeostasis, which is secreted by the L-cells in the colon following meals. It is an incretin hormone that potentiates insulin secretion, reduces glucagon secretion, preserves beta-cell function, and improves satiety. GLP-1 has been a therapeutic target for several of the recently approved Type 2 diabetes drugs including Januvia (Merck) and Galvus (Novartis), which act by prolonging the half-life of GLP-1, and Byetta (Amylin), which acts by activating the GLP-1 receptor. The complex pathology of free fatty acids (FFAs) plays a key role in the progression of diabetes. While the acute exposure of FFAs in the pancreas and the colon stimulates glucose-dependent insulin secretion and GLP-1 release, chronic exposure of FFAs impairs insulin secretion and becomes toxic to beta-cells. The accumulation of FFAs in insulin responsive tissues such as muscles and liver causes tissue insulin resistance. Hyperinsulinemia in the liver has been linked to increased accumulation of fatty acids and hepatic glucose output, which cause impaired insulin resistance and create a vicious cycle of disease progression. Currently available Type 2 diabetes drugs can only treat some of the damaging effects of FFAs on the progression of diabetes. Therefore, researchers are aiming to develop effective new therapies that can address all or most of these effects to efficiently potentiate the release of GLP-1, significantly improve blood glucose control, maintain beta-cells function, and may additionally be capable of treating obesity. G-protein coupled receptor 120 (GPR120) is a member of the rhodopsin family of G protein-coupled receptors (GPCRs), which also includes GPR40, GPR41, and GPR43. GPR120 is expressed predominantly in the intestine and adipose tissue and functions as a receptor for long chain FFAs. It is activated by unsaturated long chain FFAs, which stimulate the secretion of GLP-1. It is believed that GPR120 signaling activates Ca2+ flux as well as protein kinase C (PKC), which may explain how FFAs contribute to the release of GLP-1 in the L-cells. While GPR120 is not yet very well studied, available data suggest that GPR120 agonists would potentiate insulin secretion and reduce glucagon indirectly via GLP-1 release. The beneficial effects of elevating GLP-1 levels are already well documented in clinical studies. Thus, GPR120 presents a potentially viable therapeutic target to develop novel treatments for Type 2 diabetes, obesity, and insulin resistance. GPR120 agonists such as the compounds described in this patent application may be effective in improving glucose homeostasis and can potentially treat obesity. They might additionally act as complementary treatments to existing diabetes therapies that affect liver insulin sensitivity and those that preserve beta-cells function.

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Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

 

Electric Literature of 22884-95-3, As an important bridge between the micro and macro material world, chemistry is one of the main methods and means for humans to understand and transform the material world. 22884-95-3, Name is 3,4-Dimethylbenzonitrile, SMILES is CC1=C(C)C=C(C=C1)C#N, belongs to isothiazole compound. In a article, author is Nagy, Peter I., introduce new discover of the category.

Replacement of Oxygen by Sulfur in Small Organic Molecules. 3. Theoretical Studies on the Tautomeric Equilibria of the 2OH and 4OH-Substituted Oxazole and Thiazole and the 3OH and 4OH-Substituted Isoxazole and Isothiazole in the Isolated State and in Solution

This follow-up paper completes the author’s investigations to explore the in-solution structural preferences and relative free energies of all OH-substituted oxazole, thiazole, isoxazole, and isothiazole systems. The polarizable continuum dielectric solvent method calculations in the integral-equation formalism (IEF-PCM) were performed at the DFT/B97D/aug-cc-pv(q+(d))z level for the stable neutral tautomers with geometries optimized in dichloromethane and aqueous solution. With the exception of the predictions for the predominant tautomers of the 3OH isoxazole and isothiazole, the results of the IEF-PCM calculations for identifying the most stable tautomer of the given species in the two selected solvents agreed with those from experimental investigations. The calculations predict that the hydroxy proton, with the exception for the 4OH isoxazole and 4OH isothiazole, moves preferentially to the ring nitrogen or to a ring carbon atom in parallel with the development of a C=O group. The remaining, low-fraction OH tautomers will not be observable in the equilibrium compositions. Relative solvation free energies obtained by the free energy perturbation method implemented in Monte Carlo simulations are in moderate accord with the IEF-PCM results, but consideration of the G(solv)/MC values in calculating G(tot)(s) maintains the tautomeric preferences. It was revealed from the Monte Carlo solution structure analyses that the S atom is not a hydrogen-bond acceptor in any OH-substituted thiazole or isothiazole, and the OH-substituted isoxazole and oxazole ring oxygens may act as a weak hydrogen-bond acceptor at most. The molecules form 1.0-3.4 solute-water hydrogen bonds in generally unexplored numbers at some specific solute sites. Nonetheless, hydrogen-bond formation is favorable with the NH, C=O and OH groups.

Electric Literature of 22884-95-3, Enzymes are biological catalysts that produce large increases in reaction rates and tend to be specific for certain reactants and products. I hope my blog about 22884-95-3 is helpful to your research.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

 

Chemistry is the science of change. But why do chemical reactions take place? Why do chemicals react with each other? The answer is in thermodynamics and kinetics, Formula: C14H12O2, 4397-53-9, Name is 4-Benzyloxybenzaldehyde, SMILES is C2=C(OCC1=CC=CC=C1)C=CC(=C2)C=O, belongs to isothiazole compound. In a document, author is Luyten, I, introduce the new discover.

Synthesis of 2′-deoxy-5-(isothiazol-5-yl)uridine and its interaction with the HSV-1 thymidine kinase

2′-Deoxy-5-(isothiazol-5-yl)uridine (12) was synthesized starting from 2′-deoxy-5-iodouridine using a Pd-catalysed cross-coupling reaction with propiolaldehyde diethyl acetal followed by deprotection and ring closure using thiosulfate. 2′-Deoxyuridine 12 has a particular place among the 5-heteroaryl-substituted 2′-deoxyuridines in that it has a high affinity for herpes simplex virus type 1(HSV-1)-encoded thymidine kinase (TK) without antiviral activity. Biochemical studies revealed that 12 is a substrate for viral TK. We further investigated the interaction of 12 with the HSV-1 thymidine kinase. The conformation of 12 in solution was established by NMR spectroscopy. The most stable conformer 12A has the S-atom of the isothiazole ring placed in the neighbourhood of the C(4)=O group of the pyrimidine moiety. The compound was docked in its most stable conformation in the active site of HSV-1 TK and subjected to energy minimization. This demonstrated that the isothiazole moiety binds in a cavity lined by the side chains of Tyr-132, Arg-163, Ala-167, and Ala-168 and that the C(3) atom of the isothiazole moiety is located in close proximity of the phenolic O-atom of Tyr-132 and the aliphatic part of the Arg-163 side chain.

A reaction mechanism is the microscopic path by which reactants are transformed into products. Each step is an elementary reaction. In my other articles, you can also check out more blogs about 4397-53-9. Formula: C14H12O2.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

 

383-29-9, Name is 4,4′-Sulfonylbis(fluorobenzene), molecular formula is C12H8F2O2S, belongs to isothiazole compound, is a common compound. In a patnet, author is Greenwood, JR, once mentioned the new application about 383-29-9, Product Details of 383-29-9.

Heterocycles as bioisosteres for the omega-carboxylate moiety of glutamate in AMPA receptor agonists: A review and theoretical study.

(S)-2-Amino-3-(3-hydroxy-5-methylisoxazol-4yl)propionic acid (AMPA) is the prototypical selective agonist for the AMPA subtype of excitatory amino acid (glutamate) receptors. Several 3-hydroxyisoxazole analogues are known to have activity at this receptor, as do a number of other alanine-substituted heterocyclic phenols, the acidic heterocycles being bioisosteres for the omega-carboxylate moiety of glutamate. The increasingly diverse range of known AMPA agonists is reviewed, including a number of novel pyridazine-based analogues. By removal of a common glycine unit, the parent heterocycles 3hydroxy-4,5-dimethyl-isoxazole, 3-hydroxy-4,5-dimethyl-isothiazole, 4-methyl-5-isoxazolone, 3-hydroxy-4-methyl-1,2,5-thiadiazole, 2-methyl-3,5-dioxo-1,2,4-oxadiazolidine, 1-methyl uracil, 6-aza-1-methyl uracil, and 3-hydroxy-4-methyl-pyridazine 1-oxide are modelled as representative of the known omega-carboxylate bioisosteres. In addition, heterocyclic fragments of inactive hydantoin and 3,5-dioxotriazole quisqualate analogues, and pyridazinone fragments with derivatives of varying potency are considered. These structures and their conjugate bases are subjected to high level ab initio calculations up to G2(MP2) theory, and semi-empirical aqueous phase calculations using the AM1-SM2 model. Their tautomerism and aqueous pK(a) behaviour are studied in detail, and compared with experimental data. Molecular geometries and electrostatic potential-derived charge distributions are presented. Electrostatic properties at the Van der Waals surface are compared. Calculated properties are discussed with respect to structural requirements for AMPA receptor activity. Tridentate models of AMPA receptor binding are presented.

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Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

 

Chemistry is an experimental science, Application In Synthesis of 3-Hydroxy-2-phenylpropanoic acid, and the best way to enjoy it and learn about it is performing experiments.Introducing a new discovery about 552-63-6, Name is 3-Hydroxy-2-phenylpropanoic acid, molecular formula is C9H10O3, belongs to isothiazole compound. In a document, author is BAGGI, P.

ISOTHIAZOLES .4. CYCLOADDITION REACTIONS OF DIARYL-OXAZOLONES AND MUNCHNONES TO 3-DIETHYLAMINO-4-(4-METHOXYPHENYL)-ISOTHIAZOLE 1,1-DIOXIDE – A NEW SYNTHESIS OF TRIARYLPYRROLES

3-Diethylamino-4-(4-methoxyphenyl)-isothiazole 1,1-dioxide(3) readily reacts with oxazolones 2 and munchnones 7 affording with satisfactory yield 3-diethylamino-4,6-diaryl-3a,4-dihydro-3a-(4-methoxyphenyl)6aH-pyrrolo[3,4-d]isthiazole 1,1-dioxides 4 and 3-diethylamino-4,6-diaryl-5-alkyl-3a-(4-methoxyphenyl)-pyrrolo[3,4]isothiazole l,1-dioxides 8, respectively. The behaviour of the cycloadducts towards elevated temperatures and/or basic conditions was investigated. Under these conditions the primary products lost SO2 and diethylcyanamide affording 1-alkyl-2,3,5-triarylpyrroles 9 and 1H-2,3,5-triarylpyrroles 10. These latter were found to be better obtained through thermal decomposition of N-protected cycloadducts 8 and subsequent deprotecting the final pyrroles.

Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data. If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 552-63-6, in my other articles. Application In Synthesis of 3-Hydroxy-2-phenylpropanoic acid.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

 

Application of 62476-58-8, Redox catalysis has been broadly utilized in electrochemical synthesis due to its kinetic advantages over direct electrolysis. The appropriate choice of redox mediator can avoid electrode passivation and overpotential. 62476-58-8, Name is 2-Chloro-3-(trifluoromethyl)aniline, SMILES is NC1=CC=CC(C(F)(F)F)=C1Cl, belongs to isothiazole compound. In a article, author is Yang, XP, introduce new discover of the category.

Syntheses and biological activities of 2-arylamidothioacyl-3-isothiozolones and 4-cyano-5-methylthio-2-arylamidothioacyl-3-isothiozolones

Novel compounds, 8-aryiamidothioacyl-3-isothiozolones 6 and 4-cyano-5-methylthio-2-arylamidothioacyl-3-isothiozolones 7 were synthesized by reacting of 3-hydroxyisothiozoles (4, 5) with aryl isothiocyanates 3, The unique coupling constants of 4-H and 5-H of isothiazole ring of compounds 6 were discovered and explained according to the coplanarity of isothiazole ring with thioacyl group, The preliminary test of fungicidal activity showed that some of the title compounds possessed promising activity.

Application of 62476-58-8, Each elementary reaction can be described in terms of its molecularity, the number of molecules that collide in that step. The slowest step in a reaction mechanism is the rate-determining step.you can also check out more blogs about 62476-58-8.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

 

Reference of 121-89-1, Catalysts allow a reaction to proceed via a pathway that has a lower activation energy than the uncatalyzed reaction. 121-89-1, Name is 3′-Nitroacetophenone, SMILES is CC(C1=CC=CC([N+]([O-])=O)=C1)=O, belongs to isothiazole compound. In a article, author is Teffera, Yohannes, introduce new discover of the category.

Bioactivation of Isothiazoles: Minimizing the Risk of Potential Toxicity in Drug Discovery

Compound 1, (7-methoxy-N-((6-(3-methylisothiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-1,5-naphthyridin-4-amine) is a potent, selective inhibitor of c-Met (mesenchymal-epithelial transition factor), a receptor tyrosine kinase that is often deregulated in cancer. Compound 1 displayed desirable pharmacolcinetic properties in multiple preclinical species. Glutathione trapping studies in liver microsomes resulted in the NADPH-dependent formation of a glutathione conjugate. Compound 1 also exhibited very high in vitro NADPH-dependent covalent binding to microsomal proteins. Species differences in covalent binding were observed, with the highest binding in rats, mice, and monkeys (1100-1300 pmol/mg/h), followed by dogs (400 pmol/mg/h) and humans (144 pmol/mg/h). This covalent binding to protein was abolished by coincubation with glutathione. Together, these in vitro data suggest that covalent binding and glutathione conjugation proceed via bioactivation to a chemically reactive intermediate. The cytochrome (CYP) P450 enzymes responsible for this bioactivation were identified as cytochrome P450 3A4, 1A2, and 2D6 in human and cytochrome P450 2A2, 3A1, and 3A2 in rats. The glutathione metabolite was detected in the bile of rats and mice, thus demonstrating bioactivation occurring in vivo. Efforts to elucidate the structure of the glutathione adduct led to the isolation and characterization of the metabolite by NMR and mass spectrometry. The analytical data confirmed conclusively that the glutathione conjugation was on the 4-C position of the isothiazole ring. Such P450-mediated bioactivation of an isothiazole or thiazole group has not been previously reported. We propose a mechanism of bioactivation via sulfur oxidation followed by glutathione attack at the 4-position with subsequent loss of water resulting in the formation of the glutathione conjugate. Efforts to reduce bioactivation without compromising potency and pharmacokinetics were undertaken in order to minimize the potential risk of toxicity. Because of the exemplary pharmacokinetic/pharmacodynamic (PK/PD) properties of the isothiazole group, initial attempts were focused on introducing alternative metabolic soft spots into the molecule. These efforts resulted in the discovery of 7-(2-methoxyethoxy)-N-((6-(3-methyl-5-isothiazolyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-1,5-naphthyridin-4-amine (compound 2), with the major metabolic transformation occurring on the naphthyridine ring alkoxy substituent. However, a glutathione conjugate of compound 2 was produced in vitro and in vivo in a manner similar to that observed for compound 1. Furthermore, the covalent binding was high across species (360, 300, 529, 208, and 98 pmol/mg/h in rats, mice, dogs, monkeys, and humans, respectively), but coincubation with glutathione reduced the extent of covalent binding. The second viable alternative in reducing bioactivation involved replacing the isothiazole ring with bioisosteric heterocycles. Replacement of the isothiazole ring with an isoxazole or a pyrazole reduced the bioactivation while retaining the desirable PK/PD characteristics of compounds 1 and 2.

Reference of 121-89-1, The reactant in an enzyme-catalyzed reaction is called a substrate. Enzyme inhibitors cause a decrease in the reaction rate of an enzyme-catalyzed reaction.I hope my blog about 121-89-1 is helpful to your research.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

 

Let¡¯s face it, organic chemistry can seem difficult to learn. Especially from a beginner¡¯s point of view. Like 586-76-5, Name is 4-Bromobenzoic acid. In a document, author is WAMHOFF, H, introducing its new discovery. COA of Formula: C7H5BrO2.

EFFICIENT SYNTHESIS OF FUSED ISOTHIAZOLE C-NUCLEOSIDES .1. SYNTHESIS OF A 3-BETA-D-RIBOFURANOSYLISOTHIAZOLO[4,5-D]PYRIMIDIN-7(6H)-ONE ISOSTERE OF INOSINE

The reaction of 2-(2,3-O-isopropylidene-5-O-trityl-beta-D-ribofuranosyl)acetonitrile (6) with isopentyl nitrite/NaH and subsequent tosylation of Na-oximino nitrile 7 gave protected 2-D-ribofuranosyl-2-(tosyloximino)acetonitriles 9alpha,beta as novel C-nucleoside precursors. Treatment of 9alpha,beta with ethyl 2-mercaptoacetate under basic conditions afforded epimeric ethyl 4-aminoisothiazole-5-carboxylate C-nucleosides 10alpha,beta. Cyclization of 10alpha,beta to the desired 3-D-ribofuranosylisothiazolo[4,5-d]pyrimidin-7(6H)-ones 14alpha,beta was accomplished by the reaction of 10alpha,beta with triethyl orthoformate and subsequent amminolysis. Deprotection of 14beta and 14alpha in 7% HCl/MeOH gave the title compound 3 and alpha-isomeric C-nucleoside 4 as monohydrochloride salt, respectively. The configuration of C-glycoside 9alpha was established by X-ray crystallography.

I hope this article can help some friends in scientific research. I am very proud of our efforts over the past few months and hope to 586-76-5 help many people in the next few years. COA of Formula: C7H5BrO2.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com