Tag: M.W:100-200

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.Oum, Yoon Hyeun; Kell, Steven A.; Yoon, Younghyoun; Liang, Zhongxing; Burger, Pieter; Shim, Hyunsuk researched the compound: Methyl 3-bromopropanoate( cas:3395-91-3 ).Product Details of 3395-91-3.They published the article 《Discovery of novel aminopiperidinyl amide CXCR4 modulators through virtual screening and rational drug design》 about this compound( cas:3395-91-3 ) in European Journal of Medicinal Chemistry. Keywords: antiinflammatory CXCR4 chemokine modulator ligand shape similarity docking MDS; C-X-C chemokine receptor type 4 (CXCR4); Chemokine modulator; Ligand shape similarity; Molecular docking; Molecular dynamics; Structure-based drug design. We’ll tell you more about this compound (cas:3395-91-3).

The C-X-C chemokine receptor type 4 (CXCR4) is a potential therapeutic target for HIV infection, metastatic cancer, and inflammatory autoimmune diseases. In this study, we screened the ZINC chem. database for novel CXCR4 modulators through a series of in silico guided processes. After evaluating the screened compounds for their binding affinities to CXCR4 and inhibitory activities against the chemoattractant CXCL12, we identified a hit compound (ZINC 72372983) showing 100 nM affinity and 69% chemotaxis inhibition at the same concentration (100 nM). To increase the potency of our hit compound, we explored the protein-ligand interactions at an at. level using mol. dynamics simulation which enabled us to design and synthesize a novel compound (Z7R) with nanomolar affinity (IC50 = 1.25 nM) and improved chemotaxis inhibition (78.5%). Z7R displays promising anti-inflammatory activity (50%) in a mouse edema model by blocking CXCR4-expressed leukocytes, being supported by our immunohistochem. study.

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Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

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.Drogkaris, Vasileios; Northrop, Brian H. researched the compound: Methyl 3-bromopropanoate( cas:3395-91-3 ).Recommanded Product: Methyl 3-bromopropanoate.They published the article 《Byproducts formed During Thiol-Acrylate Reactions Promoted by Nucleophilic Aprotic Amines: Persistent or Reactive?》 about this compound( cas:3395-91-3 ) in ChemPlusChem. Keywords: thiol acrylate nucleophilic aprotic amine Michael reaction mechanism; click chemistry; density functional theory; nucleophiles; reaction mechanisms; thiol-Michael reactions. We’ll tell you more about this compound (cas:3395-91-3).

The nucleophile-initiated mechanism of thiol-Michael reactions naturally leads to the formation of undesired nucleophile byproducts. Three aza-Michael compounds representing nucleophile byproducts of thiol-acrylate reactions initiated by 4-dimethylaminopyridine (DMAP), 1-methylimidazole (MIM), and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) have been synthesized and their reactivity in the presence of thiolate has been investigated. Spectroscopic anal. shows that each nucleophile byproduct reacts with thiolate to produce a desired thiol-acrylate product along with liberated aprotic amines DMAP, MIM, or DBU, thus demonstrating that these byproducts are reactive rather than persistent. D. functional theor. computations support exptl. observations and predict that a β-elimination mechanism is favored for converting each nucleophile byproduct into a desired thiol-acrylate product, though an SN2 process can be competitive (i. e. within <2.5 kcal/mol) in less polar solvents. Here is just a brief introduction to this compound(3395-91-3)Recommanded Product: Methyl 3-bromopropanoate, more information about the compound(Methyl 3-bromopropanoate) is in the article, you can click the link below.

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Benzothiophene – Wikipedia,
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Electric Literature of C4H7BrO2. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: Methyl 3-bromopropanoate, is researched, Molecular C4H7BrO2, CAS is 3395-91-3, about Synthesis and Biological Validation of a Harmine-Based, Central Nervous System (CNS)-Avoidant, Selective, Human β-Cell Regenerative Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase A (DYRK1A) Inhibitor. Author is Kumar, Kunal; Wang, Peng; Wilson, Jessica; Zlatanic, Viktor; Berrouet, Cecilia; Khamrui, Susmita; Secor, Cody; Swartz, Ethan A.; Lazarus, Michael; Sanchez, Roberto; Stewart, Andrew F.; Garcia-Ocana, Adolfo; DeVita, Robert J..

Recently, our group identified that harmine is able to induce β-cell proliferation both in vitro and in vivo, mediated via the DYRK1A-NFAT pathway. Since, harmine suffers from a lack of selectivity, both against other kinases and CNS off-targets, we therefore sought to expand structure-activity relationships for harmine’s DYRK1A activity, to enhance selectivity for off-targets while retaining human β-cell proliferation activity. We carried out optimization of the 9-N-position of harmine to synthesize 29 harmine-based analogs. Several novel inhibitors showed excellent DYRK1A inhibition and human β-cell proliferation capability. An optimized DYRK1A inhibitor, compound I, was identified as a novel, efficacious in vivo lead candidate. Compound I also demonstrates improved selectivity for kinases and CNS off-targets, as well as in vivo efficacy for β-cell proliferation and regeneration at lower doses than harmine. Collectively, these findings demonstrate that compound I is a much improved in vivo lead candidate as compared to harmine for the treatment of diabetes.

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Benzothiophene – Wikipedia,
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Safety of Methyl 3-bromopropanoate. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: Methyl 3-bromopropanoate, is researched, Molecular C4H7BrO2, CAS is 3395-91-3, about In vitro evaluation of antiproliferative properties of novel organotin(IV) carboxylate compounds with propanoic acid derivatives on a panel of human cancer cell lines. Author is Pantelic, Nebojsa D.; Bozic, Bojan; Zmejkovski, Bojana B.; Banjac, Nebojsa R.; Dojcinovic, Biljana; Wessjohann, Ludger A.; Kaluderovic, Goran N..

The synthesis of novel triphenyltin(IV) compounds, Ph3SnLn (n = 1-3), with oxaprozin (3-(4,5-diphenyloxazol-2-yl)propanoic acid), HL1, and the new propanoic acid derivatives 3-(4,5-bis(4-methoxylphenyl)oxazol-2-yl)propanoic acid, HL2, and 3-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)propanoic acid, HL3, has been performed. The ligands represent com. drugs or their derivatives and the tin complexes have been characterized by standard anal. methods. The in vitro antiproliferative activity of both ligands and organotin(IV) compounds has been evaluated on the following tumor cell lines: human prostate cancer (PC-3), human colorectal adenocarcinoma (HT-29), breast cancer (MCF-7), and hepatocellular cancer (HepG2), as well as on normal mouse embryonic fibroblast cells (NIH3T3) with the aid of MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-12 diphenyltetrazolium bromide) and CV (crystal violet) assays. Contrary to the inactive ligand precursors, all organotin(IV) carboxylates showed very good activity with IC50 values ranging from 0.100 to 0.758 μM. According to the CV assay (IC50 = 0.218 ± 0.025 μM), complex Ph3SnL1 demonstrated the highest cytotoxicity against the caspase 3 deficient MCF-7 cell line. Inductively coupled plasma mass spectrometry (ICP-MS) anal. indicated a two-fold lower concentration of tin in MCF-7 cells in comparison to platinum. To investigate the mechanism of action of the compound Ph3SnL1 on MCF-7 cells, morphol., autophagy and cell cycle anal., as well as the activation of caspase and ROS/RNS and NO production, has been performed. Results suggest that Ph3SnL1 induces caspase-independent apoptosis in MCF-7 cells.

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Benzothiophene – Wikipedia,
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Application of 3395-91-3. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: Methyl 3-bromopropanoate, is researched, Molecular C4H7BrO2, CAS is 3395-91-3, about Cobalt(I)-Catalyzed Borylation of Unactivated Alkyl Bromides and Chlorides. Author is Verma, Piyush Kumar; Prasad, K. Sujit; Varghese, Dominic; Geetharani, K..

A Co-complex-catalyzed borylation of a wide range of alkyl halides with a diboron reagent (B2pin2 or B2neop2) was developed under mild reaction conditions, demonstrating the 1st Co-mediated cross-coupling with alkyl electrophiles. This protocol allows alkyl boronic esters to be accessed from alkyl halides, including alkyl chlorides, which were used rarely as coupling partners. Mechanistic studies reveal the possible involvement of an alkyl radical intermediate in this Co-mediated catalytic cycle.

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Zhang, Ruiping; Wang, Zhenjun; Xu, Liying; Xu, Yuling; Lin, Yi; Zhang, Ying; Sun, Yao; Yang, Guangfu published an article about the compound: Methyl 3-bromopropanoate( cas:3395-91-3,SMILESS:O=C(OC)CCBr ).Application In Synthesis of Methyl 3-bromopropanoate. 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:3395-91-3) through the article.

Multifunctional probes integrating accurate multi-diagnosis and efficient therapy hold great prospect in biomedical research. However, the sophisticated construction and difficulties in matching the ratios of doses and laser triggers of probes for each modality imaging and therapy are still hindered the extensive practice of multifunctional probes in biomedicine. We herein rational designed an organic dye SY1080 with intrinsic multifunction by both introducing 3,4-ethylenedioxy thiophene (EDOT) and the selenium containing acceptor unit into the backbone to balance the fluorescence brightness and emission wavelength. Under single dose and 808 nm laser irradiation conditions, SY1080 not only carried out NIR-II fluorescence/Photoacoustic imaging of real-time and noninvasive tumor delineation with excellent contrast, but also effectively ablated tumors with laser irradiation to perform PTT under the guidance of dual-modal imaging. These exciting results highlighted SY1080 as a multifunctional and universal phototheranostic platform for potential applications.

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The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: Methyl 3-bromopropanoate( cas:3395-91-3 ) is researched.Product Details of 3395-91-3.Markert, Christian; Thoma, Gebhard; Srinivas, Honnappa; Bollbuck, Birgit; Luond, Rainer M.; Miltz, Wolfgang; Walchli, Rudolf; Wolf, Romain; Hinrichs, Jurgen; Bergsdorf, Christian; Azzaoui, Kamal; Penno, Carlos A.; Klein, Kai; Wack, Nathalie; Jager, Petra; Hasler, Franziska; Beerli, Christian; Loetscher, Pius; Dawson, Janet; Wieczorek, Grazyna; Numao, Shin; Littlewood-Evans, Amanda; Rohn, Till A. published the article 《Discovery of LYS006, a Potent and Highly Selective Inhibitor of Leukotriene A4 Hydrolase》 about this compound( cas:3395-91-3 ) in Journal of Medicinal Chemistry. Keywords: tetrazole derivative LYS 006 preparation LTA4H inhibitor antiinflammatory activity. Let’s learn more about this compound (cas:3395-91-3).

The cytosolic metalloenzyme leukotriene A4 hydrolase (LTA4H) is the final and rate-limiting enzyme in the biosynthesis of pro-inflammatory leukotriene B4 (LTB4). Preclin. studies have validated this enzyme as an attractive drug target in chronic inflammatory diseases. Despite several attempts, no LTA4H inhibitor has reached the market, yet. Herein, we disclose the discovery and preclin. profile of LYS006 (I), a highly potent and selective LTA4H inhibitor. A focused fragment screen identified hits that could be cocrystd. with LTA4H and inspired a fragment merging. Further optimization led to chiral amino acids and ultimately to LYS006, a picomolar LTA4H inhibitor with exquisite whole blood potency and long-lasting pharmacodynamic effects. Due to its high selectivity and its ability to fully suppress LTB4 generation at low exposures in vivo, LYS006 has the potential for a best-in-class LTA4H inhibitor and is currently investigated in phase II clin. trials in inflammatory acne, hidradenitis suppurativa, ulcerative colitis, and NASH.

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Uzal-Varela, Rocio; Valencia, Laura; Lalli, Daniela; Maneiro, Marcelino; Esteban-Gomez, David; Platas-Iglesias, Carlos; Botta, Mauro; Rodriguez-Rodriguez, Aurora published an article about the compound: Methyl 3-bromopropanoate( cas:3395-91-3,SMILESS:O=C(OC)CCBr ).Product Details of 3395-91-3. 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:3395-91-3) through the article.

Investigating the relaxation of water 1H nuclei induced by paramagnetic Mn(II) complexes is important to understand the mechanisms that control the efficiency of contrast agents used in diagnostic magnetic resonance imaging (MRI). Herein, a series of potentially hexadentate triazacyclononane (TACN) derivatives containing different pendant arms were designed to explore the relaxation of the electron spin in the corresponding Mn(II) complexes using a combination of 1H NMR relaxometry and theor. calculations These ligands include 1,4,7-triazacyclononane-1,4,7-triacetic acid (H3NOTA) and three derivatives in which an acetate group is replaced by sulfonamide (H3NO2ASAm), amide (H2NO2AM) or pyridyl (H2NO2APy) pendants, resp. The analog of H3NOTA containing three propionate pendant arms (H3NOTPrA) was also investigated. The x-ray structure of the derivative containing two acetate groups and a sulfonamide pendant arm [Mn(NO2ASAm)]- evidenced six-coordination of the ligand to the metal ion, with the coordination polyhedron being close to a trigonal prism. The relaxivities of all complexes at 20 MHz and 25° (1.1-1.3 mM-1 s-1) are typical of systems that lack water mols. coordinated to the metal ion. The nuclear magnetic relaxation profiles evidence significant differences in the relaxivities of the complexes at low fields (<1 MHz), which are associated with different spin relaxation rates. The zero field splitting (ZFS) parameters calculated using DFT and CASSCF methods show that electronic relaxation is relatively insensitive to the nature of the donor atoms. However, the twist angle of the two tripodal faces that delineate the coordination polyhedron, defined by the N atoms of the TACN unit (lower face) and the donor atoms of the pendant arms (upper face), has an important effect in the ZFS parameters. A twist angle close to the ideal value for an octahedral coordination (60°), such as that in [Mn(NOTPrA)]-, leads to a small ZFS energy, whereas this value increases as the coordination polyhedron approaches to a trigonal prism. When you point to this article, it is believed that you are also very interested in this compound(3395-91-3)Product Details of 3395-91-3 and due to space limitations, I can only present the most important information.

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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, Chemistry – A European Journal called Synthesis of Highly Enantioenriched Sulfonimidoyl Fluorides and Sulfonimidamides by Stereospecific Sulfur-Fluorine Exchange (SuFEx) Reaction, Author is Greed, Stephanie; Briggs, Edward L.; Idiris, Fahima I. M.; White, Andrew J. P.; Luecking, Ulrich; Bull, James A., which mentions a compound: 3395-91-3, SMILESS is O=C(OC)CCBr, Molecular C4H7BrO2, Computed Properties of C4H7BrO2.

Sulfonimidamides present exciting opportunities as chiral isosteres of sulfonamides, with potential for addnl. directional interactions. Here the authors present the first modular enantioselective synthesis of sulfonimidamides, including the first stereoselective synthesis of enantioenriched sulfonimidoyl fluorides, and studies on their reactivity. A new route to sulfonimidoyl fluorides is presented from solid bench-stable, N-Boc-sulfinamide salt building blocks. Enantioenriched arylsulfonimidoyl fluorides are shown to be readily racemized by fluoride ions. Conditions are developed, which trap fluoride and enable the stereospecific reaction of sulfonimidoyl fluorides with primary and secondary amines (100% es) generating sulfonimidamides with up to 99% ee. Aryl and alkyl sulfonimidoyl fluoride reagents are suitable for mild late stage functionalization reactions, exemplified by coupling with a selection of complex amines in marketed drugs.

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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, Synlett called Electrochemical Synthesis of 2-Bromoethyl and 2-Iodoethyl Ketones from Cyclopropanols, Author is Barysevich, Maryia V.; Aniskevich, Yauhen M.; Hurski, Alaksiej L., which mentions a compound: 3395-91-3, SMILESS is O=C(OC)CCBr, Molecular C4H7BrO2, Recommanded Product: 3395-91-3.

A simple electrochem. protocol for the preparation of 2-bromoethyl- and 2-iodoethyl ketones from cyclopropanols and magnesium halides were developed. The reaction proceeded with exclusive regioselectivity and without epimerization of the α-stereocenter in the products. The synthesized diastereomerically pure 2-bromoethyl ketones underwent smooth copper and nickel-catalyzed alkylation, alkenylation, and arylations reactions.

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