Month: October 2022

Haffner, Curt D.; Charnley, Adam K.; Aquino, Christopher J.; Casillas, Linda; Convery, Maire A.; Cox, Julie A.; Elban, Mark A.; Goodwin, Nicole C.; Gough, Peter J.; Haile, Pamela A.; Hughes, Terry V.; Knapp-Reed, Beth; Kreatsoulas, Constantine; Lakdawala, Ami S.; Li, Huijie; Lian, Yiqian; Lipshutz, David; Mehlmann, John F.; Ouellette, Michael; Romano, Joseph; Shewchuk, Lisa; Shu, Arthur; Votta, Bartholomew J.; Zhou, Huiqiang; Bertin, John; Marquis, Robert W. published the artcile< Discovery of Pyrazolocarboxamides as Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors>, Application In Synthesis of 85740-98-3, the main research area is pyrazolo carboxamide derivative preparation RIP2 kinase inhibitor cancer; receptor interacting protein kinase target cancer.

Herein we report the discovery of pyrazolocarboxamides as novel, potent, and kinase selective inhibitors of receptor interacting protein 2 kinase (RIP2). Fragment based screening and design principles led to the identification of the inhibitor series, and X-ray crystallog. was used to inform key structural changes. Through key substitutions about the N1 and C5 N positions on the pyrazole ring significant kinase selectivity and potency were achieved. Bridged bicyclic pyrazolocarboxamide 11 represents a selective and potent inhibitor of RIP2 and will allow for a more detailed investigation of RIP2 inhibition as a therapeutic target for autoinflammatory disorders.

ACS Medicinal Chemistry Letters published new progress about Anti-inflammatory agents. 85740-98-3 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Application In Synthesis of 85740-98-3.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Cevher, Sevki Can; Hizalan, Gonul; Alemdar Yilmaz, Eda; Cevher, Duygu; Udum Arslan, Yasemin; Toppare, Levent; Yildirim, Erol; Cirpan, Ali published the artcile< A comprehensive study: Theoretical and experimental investigation of heteroatom and substituent effects on frontier orbitals and polymer solar cell performances>, Electric Literature of 27841-33-4, the main research area is benzochalcogendiazole polymer solar cell electronic optical photovoltaic property.

Benzochalcogendiazole derivatives are incorporated with thieno[3,4-c]pyrrole-4,6-dione (TPD) acceptor and 4,8-diethoxybenzo[1,2-b:4,5-b′]dithiophene donor to synthesize tree-component random copolymers. Four different copolymers are synthesized and their electronic, optical and photovoltaic properties are compared. Comparisons are aligned in the course of two different strategies, which are the replacement of benzochalcogendiazole moiety and the modification of side group on benzothiadiazole. Theor. calculations by comparing the HOMO-LUMO levels, band gaps and other electronic descriptors of pristine and 2 + 2 two acceptor-based copolymers are investigated. Random copolymer bearing benzoxadiazole moiety, PO exhibits the highest photovoltaic performance of 8.29% with a Jsc of 14.96 mA cm-2, Voc of 0.87 V, fill factor (FF) of 63.70%. PF possesses the highest Voc with a value of 0.88 V, Jsc of 14.40 mA cm-2, power conversion efficiency (PCE) of 7.32% with 58% FF. PS exhibits average feature with Jsc 11.82 mA cm-2, Voc 0.80 V, FF 50%, and 4.72% PCE. Lowest performing selenadiazole containing random copolymer (PSe) copolymer exhibits maximum PCE as 3.65%. These results demonstrate the promising effectiveness of benzoxadiazole selection as an alternative acceptor unit and F atom substitution for the design of (A1-D)-(A2-D) type random copolymers for organic solar cells.

Journal of Polymer Science (Hoboken, NJ, United States) published new progress about Adiabatic electron affinity. 27841-33-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H12N2O2, Electric Literature of 27841-33-4.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Kumari, Arram Haritha; Kumar, Jangam Jagadesh; Krishna, Gamidi Rama; Reddy, Raju Jannapu published the artcile< Nickel-Catalyzed Difunctionalization of Alkynyl Bromides with Thiosulfonates and N -Arylthio Succinimides: A Convenient Synthesis of 1,2-Thiosulfonylethenes and 1,1-Dithioethenes>, COA of Formula: C4H4ClNO2, the main research area is alkynyl bromide arylthiosulfonate nickel catalyst regioselective diastereoselective thiosulfonylation; thiosulfonylethene preparation; arylthio succinamide alkynyl bromide nickel catalyst regioselective diastereoselective dithiolation; dithioethene preparation.

An efficient nickel-catalyzed vicinal thiosulfonylation of 1-bromoalkynes with thiosulfonates in the presence of cesium carbonate was described. An operationally simple and highly regioselective atom transfer radical addition (ATRA) of alkynyl bromides provides a wide range of ( E)-1,2-thiosulfonylethenes (α-aryl-β-thioarylvinyl sulfones) in moderate to high yields. The extensive substrate scope of both alkynyl bromides and thiosulfonates was explored with a broad range of functional groups. Indole-derived 1,1-bromoalkenes were also successfully explored in this 1,2-thiosulfonylation process. Moreover, the nickel-catalyzed geminal-dithiolation of alkynyl bromides with N-arylthio succinimides provides 1,1-dithioalkenes in high yields. The present protocol was reliable on gram scale, and a sequential one-pot bromination and thiosulfonylation of phenylacetylene is achieved in a scale-up synthesis. Following control experiments, a plausible mechanism was proposed to rationalize the exptl. outcome and the vicinal thiosulfonylation.

Synthesis published new progress about Alkynes, bromo Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 128-09-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C4H4ClNO2, COA of Formula: C4H4ClNO2.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Carroll, William A.; Kalvin, Douglas M.; Perez Medrano, Arturo; Florjancic, Alan S.; Wang, Ying; Donnelly-Roberts, Diana L.; Namovic, Marian T.; Grayson, George; Honore, Prisca; Jarvis, Michael F. published the artcile< Novel and potent 3-(2,3-dichlorophenyl)-4-(benzyl)-4H-1,2,4-triazole P2X7 antagonists>, Formula: C8H6Cl2O2, the main research area is purinoceptor antagonist analgesic triazole preparation SAR.

Structure-activity relationship (SAR) studies were conducted around early tetrazole-based leads 3 and 4. Replacements for the tetrazole core were investigated and the pendant benzyl substitution was reoptimized with a triazole isostere. Triazole-based P2X7 antagonists were identified with similar potency to the lead compound 4 but with improved physiochem. properties. Compound 12 (I) was active in a rat model of neuropathic pain.

Bioorganic & Medicinal Chemistry Letters published new progress about Analgesics. 2905-54-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H6Cl2O2, Formula: C8H6Cl2O2.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Dana, Srikanta; Valissery, Praveesh; Kumar, Sharvan; Gurung, Sumiran Kumar; Mondal, Neelima; Dhar, Suman Kumar; Mukhopadhyay, Pritam published the artcile< Synthesis of Novel Ciprofloxacin-Based Hybrid Molecules toward Potent Antimalarial Activity>, Related Products of 17082-09-6, the main research area is chloroquinolone ciprofloxacin hybrid pharmacophore antimalarial.

Antimalarial drug resistance is a serious obstacle in the persistent quest to eradicate malaria. There is a need for potent chem. agents that are able to act on drug-resistant Plasmodium falciparum populations at reasonable concentrations without any related toxicity to the host. By rational drug design, we envisaged to address this issue by generating a novel hybrid drug possessing two pharmacophores that can act on two unique and independent targets within the cell. We synthesized a new class of ciprofloxacin-based hybrid mols., which have been integrated with acridine, quinolone, sulfonamide, and cinnamoyl pharmacophores. We realized a potent chloroquinolone-ciprofloxacin-based antimalarial hybrid (CQ-CFX) whose mechanism of action is unlike that of its parent mols. indicating a unique biol. target. CQ-CFX is not only potent against CQ-resistant and susceptible strains of Plasmodium falciparum at low nanomolar concentrations (IC50 values are 63.17 ± 1.2 nM and 25.52 ± 4.45 nM, resp.) but is also not toxic to mammalian and bacterial systems up to 20μM and 1μM, resp.

ACS Medicinal Chemistry Letters published new progress about Antimalarials. 17082-09-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C9H7ClO, Related Products of 17082-09-6.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Yao, Yongqi; Su, Shaoting; Wu, Nan; Wu, Wanqing; Jiang, Huanfeng published the artcile< The cobalt(II)-catalyzed acyloxylation of picolinamides with bifunctional silver carboxylate via C-H bond activation>, Synthetic Route of 672948-03-7, the main research area is picolinamide silver carboxylate cobalt catalyst acyloxylation; acyloxy naphthalenyl picolinamide regioselective preparation.

The cobalt(II)-catalyzed C-H bond acyloxylation of picolinamides with bifunctional silver carboxylate was developed. The operationally simple acyloxylation allowed us to efficiently synthesize 8-functionalized 1-naphthylamine (up to 94% yield) under mild conditions without any addnl. oxidant and base additives. Control experiments were performed to investigate the mechanism of the reaction. This mild and practical acyloxylation approach provide an efficient route for accessing highly functionalized polysubstituted naphthalene compounds and a pathway for modifying drug mols. and natural products.

Organic Chemistry Frontiers published new progress about Acyloxylation (regioselective). 672948-03-7 belongs to class chlorides-buliding-blocks, and the molecular formula is C4H3NO3, Synthetic Route of 672948-03-7.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Dhanya, Raveendra-Panickar; Sheffler, Douglas J.; Dahl, Russell; Davis, Melinda; Lee, Pooi San; Yang, Li; Nickols, Hilary Highfield; Cho, Hyekyung P.; Smith, Layton H.; D’Souza, Manoranjan S.; Conn, P. Jeffrey; Der-Avakian, Andre; Markou, Athina; Cosford, Nicholas D. P. published the artcile< Design and Synthesis of Systemically Active Metabotropic Glutamate Subtype-2 and -3 (mGlu2/3) Receptor Positive Allosteric Modulators (PAMs): Pharmacological Characterization and Assessment in a Rat Model of Cocaine Dependence>, Reference of 3964-57-6, the main research area is phenoxybutoxy benzoic acid preparation metabotropic glutamate receptor allosteric modulator.

As part of our ongoing small-mol. metabotropic glutamate (mGlu) receptor pos. allosteric modulator (PAM) research, we performed structure-activity relationship (SAR) studies around a series of group II mGlu PAMs. Initial analogs exhibited weak activity as mGlu2 receptor PAMs and no activity at mGlu3. Compound optimization led to the identification of potent mGlu2/3 selective PAMs with no in vitro activity at mGlu1,4-8 or 45 other CNS receptors. In vitro pharmacol. characterization of representative compound I indicated agonist-PAM activity toward mGlu2 and PAM activity at mGlu3. The most potent mGlu2/3 PAMs were characterized in assays predictive of ADME/T and pharmacokinetic (PK) properties, allowing the discovery of systemically active mGlu2/3 PAMs. On the basis of its overall profile, compound II was selected for behavioral studies and was shown to dose-dependently decrease cocaine self-administration in rats after i.p. administration. These mGlu2/3 receptor PAMs have significant potential as small mol. tools for investigating group II mGlu pharmacol.

Journal of Medicinal Chemistry published new progress about Drug dependence. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Reference of 3964-57-6.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Zheng, Bing; Li, Minyan; Gao, Gui; He, Yuying; Walsh, Patrick J. published the artcile< Palladium-Catalyzed α-Arylation of Methyl Sulfonamides with Aryl Chlorides>, Quality Control of 1435-43-4, the main research area is aryl sulfonamide preparation; methyl sulfonamide aryl chloride palladium catalyst monoarylation; Palladium-catalyzed; aryl chloride; arylation; sulfonamide; sumatriptan.

A palladium-catalyzed α-arylation of sulfonamides with aryl chlorides was presented. A Buchwald-type pre-catalyst formed with Kwong’s indole-based ligand enabled this transformation to be compatible with a large variety of Me sulfonamides and aryl chlorides in good to excellent yields. Importantly, under the optimized reaction conditions, only monoarylated products were observed This method was applied to the efficient synthesis of sumatriptan, which wass used to treat migraines.

Advanced Synthesis & Catalysis published new progress about Aryl chlorides Role: RCT (Reactant), RACT (Reactant or Reagent). 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Quality Control of 1435-43-4.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Watanabe, Toshio; Wang, Zun-Yao; Takahashi, Ohgi; Morihashi, Kenji; Kikuchi, Osamu published the artcile< Calculation of systematic set of bond dissociation enthalpies of polyhalogenated benzenes>, Application In Synthesis of 1435-43-4, the main research area is systematic bond dissociation enthalpy polyhalogenated benzene.

The bond dissociation enthalpies (BDEs) of polyhalogenated benzenes were calculated by using the G2M(CC), B3LYP/6-311G(2df,p), and B3LYP/6-311G(d,p) methods. The BDEs of C-H and C-X (X = F, Cl, and Br) calculated by these three methods well reproduced the exptl. BDEs, within 1.2, 2.3, and 4.5 kcal/mol, resp. The anal. of the basis set dependence of the BDEs showed that the BDEs calculated by the B3LYP/6-311G(d,p) method are sufficient for the quant. discussion. An accurate and systematic set of the BDEs of polyhalogenated benzenes was thus obtained by B3LYP/6-311G(d,p) calculations The substitution effects on the BDEs of polyhalogenated benzenes were analyzed by using a linear scheme with and without the correction terms for steric effect. The resulting regression equation for the C-F BDEs well reproduced the calculated C-F BDEs even without the correction term for steric effect, but the regression equations for the C-Cl and C-Br BDEs needs the correction term for steric effect.

Journal of Molecular Structure: THEOCHEM published new progress about Ab initio methods (G2M(RCC)). 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Application In Synthesis of 1435-43-4.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics