Day: April 21, 2022

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: 27469-61-0, is researched, Molecular C17H18Cl2N2, about Development and validation of an in silico P450 profiler based on pharmacophore models, the main research direction is Cytochrome P450 inhibitor pharmacophore model enzyme kinetics.HPLC of Formula: 27469-61-0.

In today’s drug discovery process, the very early consideration of ADME properties is aimed at a reduction of drug candidate drop out rate in later development stages. A part from in vitro testing, in silico methods are evaluated as complementary screening tools for compounds with unfavorable ADME attributes. Especially members of the cytochrome P 450 (P 450) enzyme superfamily. e.g. P 450 1A2, P 450 2C9, P 450 2C19, P 450 2D6, and P 450 3A4, contribute to xenobiotic metabolism, and compound interaction with one of these enzymes is therefore critically evaluated. Pharmacophore models are widely used to identify common features amongst ligands for any target. In this study, both structure-based and ligand-based models for prominent drug-metabolizing members of the P 450 family were generated employing the software packages LigandScout and Catalyst. Essential chem. ligand features for substrate and inhibitor activity for all five P 450 enzymes investigated were determined and analyzed. Finally, a collection of 11 pharmacophores for substrates and inhibitors was evaluated as an in silico P 450 profiling tool that could be used for early ADME estimation of new chem. entities.

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Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Article, Research Support, Non-U.S. Gov’t, Research Support, U.S. Gov’t, Non-P.H.S., Science (Washington, DC, United States) called Nanomole-scale high-throughput chemistry for the synthesis of complex molecules, Author is Buitrago Santanilla, Alexander; Regalado, Erik L.; Pereira, Tony; Shevlin, Michael; Bateman, Kevin; Campeau, Louis-Charles; Schneeweis, Jonathan; Berritt, Simon; Shi, Zhi-Cai; Nantermet, Philippe; Liu, Yong; Helmy, Roy; Welch, Christopher J.; Vachal, Petr; Davies, Ian W.; Cernak, Tim; Dreher, Spencer D., which mentions a compound: 97739-46-3, SMILESS is CC1(C2)OC(C3)(C)OC2(C)OC3(C)P1C4=CC=CC=C4, Molecular C16H21O3P, Product Details of 97739-46-3.

At the forefront of new synthetic endeavors, such as drug discovery or natural product synthesis, large quantities of material are rarely available and timelines are tight. A miniaturized automation platform enabling high-throughput experimentation for synthetic route scouting to identify conditions for preparative reaction scale-up would be a transformative advance. Because automated, miniaturized chem. is difficult to carry out in the presence of solids or volatile organic solvents, most of the synthetic toolkit cannot be readily miniaturized. Using palladium-catalyzed cross-coupling reactions as a test case, we developed automation-friendly reactions to run in DMSO at room temperature This advance enabled us to couple the robotics used in biotechnol. with emerging mass spectrometry-based high-throughput anal. techniques. More than 1500 chem. experiments were carried out in less than a day, using as little as 0.02 mg of material per reaction. The synthesis of the target compounds was achieved using as starting materials N-(1,1-dimethylethyl)-4′-[(6-iodo-4-oxo-2-propyl-3(4H)-quinazolinyl)methyl][1,1′-biphenyl]-2-sulfonamide, (5R)-3-(3-fluoro-4-iodophenyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-2-oxazolidinone, 7-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3,7-dihydro-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-1H-purine-2,6-dione. Other reactants included (3R,4S)-3-[[[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]cyclopropylamino]carbonyl]-4-(1,2-dihydro-1-methyl-2-oxo-4-pyridinyl)-1-piperidinecarboxylic acid 1,1-dimethylethyl ester, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-5-(3-isoquinolinylmethoxy)-α,α-dimethyl-1H-indole-2-propanoic acid Me ester. Amine reactants included 1-piperazinecarboxylic acid Et ester, 1-(aminomethyl)cyclopropanecarboxylic acid ester, carbamic acid 1,1-dimethylethyl ester, 4-fluoro-2-pyridinamine, 2-thiophenesulfonamide, 2-(dimethylamino)acetamide, cyclopropanecarboximidamide, 1-methly-1H-pyrazole-2-ethanol, 2-cyano-N,N-dimethylacetamide, 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole, 2-(ethynyl)pyrazine. A series of catalysts and reagents was evaluated.

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Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

HPLC of Formula: 603130-12-7. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: tert-Butyl ((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)carbamate, is researched, Molecular C11H21NO4, CAS is 603130-12-7, about Design, Synthesis, and Characterization of Novel Tetrahydropyran-Based Bacterial Topoisomerase Inhibitors with Potent Anti-Gram-Positive Activity. Author is Surivet, Jean-Philippe; Zumbrunn, Cornelia; Rueedi, Georg; Hubschwerlen, Christian; Bur, Daniel; Bruyere, Thierry; Locher, Hans; Ritz, Daniel; Keck, Wolfgang; Seiler, Peter; Kohl, Christopher; Gauvin, Jean-Christophe; Mirre, Azely; Kaegi, Verena; Dos Santos, Marina; Gaertner, Mika; Delers, Jonathan; Enderlin-Paput, Michel; Boehme, Maria.

There is an urgent need for new antibacterial drugs that are effective against infections caused by multidrug-resistant pathogens. Novel nonfluoroquinolone inhibitors of bacterial type II topoisomerases (DNA gyrase and topoisomerase IV) have the potential to become such drugs because they display potent antibacterial activity and exhibit no target-mediated cross-resistance with fluoroquinolones. Bacterial topoisomerase inhibitors that are built on a tetrahydropyran ring linked to a bicyclic aromatic moiety through a syn-diol linker show potent anti-Gram-pos. activity, covering isolates with clin. relevant resistance phenotypes. For instance, analog I was found to be a dual DNA gyrase-topoisomerase IV inhibitor, with broad antibacterial activity and low propensity for spontaneous resistance development, but suffered from high hERG K+ channel block. On the other hand, analog II displayed lower hERG K+ channel block while retaining potent in vitro antibacterial activity and acceptable frequency for resistance development. Furthermore, analog II showed moderate clearance in rat and promising in vivo efficacy against Staphylococcus aureus in a murine infection model.

The article 《Design, Synthesis, and Characterization of Novel Tetrahydropyran-Based Bacterial Topoisomerase Inhibitors with Potent Anti-Gram-Positive Activity》 also mentions many details about this compound(603130-12-7)HPLC of Formula: 603130-12-7, you can pay attention to it, because details determine success or failure

Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Bulletin of the Korean Chemical Society called Introduction of heterocycles at the 2-position of indoline as ester bioisosteres, Author is Lee, Sunkyung; Yi, Kyu Yang; Yoo, Sung-eun, which mentions a compound: 50501-07-0, SMILESS is O=C(C1NC2=C(C=CC=C2)C1)OCC, Molecular C11H13NO2, Category: tetrahydropyran.

Compounds were prepared with heterocyclic replacements for metabolically unstable esters of benzopyranyl indole-2-carboxylic esters, which showed good in vitro and in vivo cardioprotective efficacies possibly through the opening of mitochondrial ATP-sensitive potassium channel (KATP). Initially, indolin-2-yl-heterocycles were constructed using unprotected indoline-2-carboxylic acid, but the cyclization was proceeded with oxidation of the indoline ring to the indole, which did not react with benzopyranyl epoxide. An N-BOC group was introduced to deplete the electron d. of the indoline ring. Various indolin-2-yl-heterocycles, such as I and II, were prepared by the cyclization of the building blocks including carboxamide, β-hydroxy amide, hydrazide, nitrile starting from N-BOC-indoline-2-carboxylic acid.

After consulting a lot of data, we found that this compound(50501-07-0)Category: tetrahydropyran can be used in many types of reactions. And in most cases, this compound has more advantages.

Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

Synthetic Route of C5H7Br. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 1-Bromo-2-pentyne, is researched, Molecular C5H7Br, CAS is 16400-32-1, about Visible-Light-Induced Radical Carbo-Cyclization/gem-Diborylation through Triplet Energy Transfer between a Gold Catalyst and Aryl Iodides. Author is Zhang, Lumin; Si, Xiaojia; Rominger, Frank; Hashmi, A. Stephen K..

Gem-Diboronates I (X = O, S, NBoc; R1 = H, halo, MeCO, MeO2C, tBu, CF3, MeSO2NH; R2 = H, Me, Et; R3 = H, Me, iPr, Bu) were prepared by photochem. diboration of propargylic substrates 2-I-R1C6H3XCHR3CCR2 with B2pin2 catalyzed by gold complex [Au2(μ-dppm)2(OTf)2] with up to 90% yields. Geminal diboronates have attracted significant attention because of their unique structures and reactivity. However, benzofuran-, indole- and benzothiophene-based benzylic gem-diboronates, building blocks for biol. relevant compounds, are unknown. A promising protocol using visible light and aryl iodides for constructing valuable building blocks, including benzofuran-, indole- and benzothiophene-based benzylic gem-diboronates, via radical carbo-cyclization/gem-diborylation of alkynes with a high functional group tolerance is presented. The utility of these gem-diboronates has been demonstrated by a ten gram scale conversion, by versatile transformations, by including the synthesis of approved drug scaffolds and two approved drugs, and even by polymer synthesis. The mechanistic investigation indicates that the merging of the dinuclear gold catalyst (photoexcitation by 315-400 nm UVA light) with Na2CO3 is directly responsible for photosensitization of aryl iodides (photoexcitation by 254 nm UV light) with blue LEDs light (410-490 nm, λmax = 465 nm) through an energy transfer (EnT) process, followed by homolytic cleavage of the C-I bond in the aryl iodide substrates.

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Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

Name: 1-Bromo-2-pentyne. 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-Bromo-2-pentyne, is researched, Molecular C5H7Br, CAS is 16400-32-1, about Stereoselective Synthesis of trans-Decalin-Based Spirocarbocycles via Photocyclization of 1,2-Diketones. Author is Chen, Sijia; Zhang, Zhongchao; Jiang, Chongguo; Zhao, Chunbo; Luo, Haojie; Huang, Jun; Yang, Zhen.

Diastereoselective synthesis of the trans-decalin-based α-hydroxyl butanone spirocarbocycles, e.g., I bearing all-carbon quaternary stereogenic centers was achieved via Norrish-Yang photocyclization of trans-decalin-substituted-2,3-butanediones using daylight. D. functional theory (DFT) calculations suggested that this diastereoselective reaction was affected by both substrate conformation and intramol. hydrogen bonds. The developed chem. could be applied to synthesizing the derivatives of the trans-decalin-based biol. important natural products.

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Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

Jaiswal, Garima; Subaramanian, Murugan; Sahoo, Manoj K.; Balaraman, Ekambaram published the article 《A Reusable Cobalt Catalyst for Reversible Acceptorless Dehydrogenation and Hydrogenation of N-Heterocycles》. Keywords: cobalt complex preparation surface structure; azaarene cobalt complex catalyst dehydrogenation; nitrogen heterocycle compound cobalt complex catalyst hydrogenation.They researched the compound: Ethyl indoline-2-carboxylate( cas:50501-07-0 ).COA of Formula: C11H13NO2. 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:50501-07-0) here.

A highly efficient reusable cobalt-based heterogeneous catalyst for reversible dehydrogenation and hydrogenation of N-heterocycles was repoted. Both the acceptorless dehydrogenation (ADH) and the hydrogenation processes operated under mild and benign conditions.

After consulting a lot of data, we found that this compound(50501-07-0)COA of Formula: C11H13NO2 can be used in many types of reactions. And in most cases, this compound has more advantages.

Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

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.Hlasta, Dennis J.; Luttinger, Daniel; Perrone, Mark H.; Silbernagel, Marla J.; Ward, Susan J.; Haubrich, Dean R. researched the compound: Ethyl indoline-2-carboxylate( cas:50501-07-0 ).Application In Synthesis of Ethyl indoline-2-carboxylate.They published the article 《α2-Adrenergic agonists/antagonists: the synthesis and structure-activity relationships of a series of indolin-2-yl and tetrahydroquinolin-2-yl imidazolines》 about this compound( cas:50501-07-0 ) in Journal of Medicinal Chemistry. Keywords: indolinylimidazoline preparation adrenergic agonist antagonist; quinolinylimidazoline preparation adrenergic agonist antagonist; structure activity adrenergic indolinylimidazoline. We’ll tell you more about this compound (cas:50501-07-0).

The synthesis and α2-adrenergic activity of a series of indolin-2-yl- and tetrahydroquinolin-2-ylimidazolines, e.g. I (R = Me, Et, allyl, Ph, CH2Ph, etc.; R1 = 5-F, 5-Cl, etc.) and II (R = H, Me) are described. The indolin-2-ylimidazoline I (R = Me, R1 = H) has potent α2-adrenergic agonist and antagonist activity. The modification of the substituents on the indoline ring of I led to the separation of these activities. Substitution on the aromatic ring of I with halogen or increasing the size of the N-alkyl substituent of I gave α2-adrenergic antagonists without agonist activity. The N-allylindoline I (R = allyl, R1 = H) is more potent than idazoxan in vitro and is equipotent in vivo, but is less receptor-selective (α2 vs. α1) than idazoxan. cis-1,3-Dimethylindolin-2-ylimidazoline is an α2-adrenergic agonist equal in potency to clonidine in vitro, whereas trans-1,3-dimethylindolin-2-ylimidazoline is a moderately potent α2-adrenergic antagonist.

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Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

Application of 50501-07-0. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: Ethyl indoline-2-carboxylate, is researched, Molecular C11H13NO2, CAS is 50501-07-0, about Gold(0) catalyzed dehydrogenation of N-heterocycles. Author is Kumaran, Elumalai; Leong, Weng Kee.

Gold nanoclusters were good catalyst precursors for the catalytic dehydrogenation of indolines to obtain indoles I [R1 = H, 5-Me, 5-F, 5-Br, 5-NO2, 6-NO2; R2 = H, Me, CO2Me, CO2Et]. Furthermore, this method was used to synthesize quinolines and quinazolines II [R3 = H, 4-ClC6H4, 2-furyl, etc.; R4 = H, 6-Br, 6,8-di-Br; X = CH, N] from tetrahydroquinolines and tetrahydroquinazolines. The catalytically active species was presumably Au(0) nanoparticles.

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Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

Name: 1-(Bis(4-chlorophenyl)methyl)piperazine. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 1-(Bis(4-chlorophenyl)methyl)piperazine, is researched, Molecular C17H18Cl2N2, CAS is 27469-61-0, about Acrylamide derivatives as antiallergic agents. 2. Synthesis and structure activity relationships of N-[4-[4-(diphenylmethyl)-1-piperazinyl]butyl]-3-(3-pyridyl)acrylamides. Author is Nishikawa, Yoshinori; Shindo, Tokuhiko; Ishii, Katsumi; Nakamura, Hideo; Kon, Tatsuya; Uno, Hitoshi.

A new series of 3-(3-pyridyl)acrylamides, e.g., I (R = H, R1 = 4-F, 4-Cl, 4-OMe, 3-Me, 4-Me, R2 = H, 4-Cl, 4-Me; R = 2-Cl, 2-NHMe, 2-Me, 5-F, 5-Cl, 5-Br, 5-OMe, 5-OH, 6-Cl, 6-OMe, 6-Me, 6-Bu, R1 = R2 = H), and 5-(3-pyridyl)-2,4-pentadienamides, e.g., II (R = H, Me, n = 3,4) were prepared and evaluated for antiallergic activity. Several of these compounds exhibited more potent inhibitory activities than the parent compound I (R = R1 = R2 = H) against the rat passive cutaneous anaphylaxis (PCA) reaction and the enzyme 5-lipoxygenase. Particularly, I (R = 6-Me, R1 = R2 = H) (III) showed an ED50 value of 3.3 mg/kg po in the rat PCA test, which was one-fifth of ketotifen and oxatomide. As compared with ketotifen and oxatomide, III showed a better balance of antiallergic properties due to inhibition of chem. mediator release, inhibition of 5-lipoxygenase, and antagonism of histamine.

After consulting a lot of data, we found that this compound(27469-61-0)Name: 1-(Bis(4-chlorophenyl)methyl)piperazine can be used in many types of reactions. And in most cases, this compound has more advantages.

Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics