Day: October 14, 2022

Szlavik, Zoltan; Csekei, Marton; Paczal, Attila; Szabo, Zoltan B.; Sipos, Szabolcs; Radics, Gabor; Proszenyak, Agnes; Balint, Balazs; Murray, James; Davidson, James; Chen, Ijen; Dokurno, Pawel; Surgenor, Allan E.; Daniels, Zoe Marie; Hubbard, Roderick E.; Le Toumelin-Braizat, Gaetane; Claperon, Audrey; Lysiak-Auvity, Gaelle; Girard, Anne-Marie; Bruno, Alain; Chanrion, Maia; Colland, Frederic; Maragno, Ana-Leticia; Demarles, Didier; Geneste, Olivier; Kotschy, Andras published the artcile< Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor>, Category: pyridine-derivatives, the main research area is S64315 discovery Mcl1 inhibitor anticancer.

Myeloid cell leukemia 1 (Mcl-1) has emerged as an attractive target for cancer therapy. It is an antiapoptotic member of the Bcl-2 family of proteins, whose upregulation in human cancers is associated with high tumor grade, poor survival, and resistance to chemotherapy. Here we report the discovery of our clin. candidate S64315, a selective small mol. inhibitor of Mcl-1. Starting from a fragment derived lead compound, we have conducted structure guided optimization that has led to a significant (3 log) improvement of target affinity as well as cellular potency. The presence of hindered rotation along a biaryl axis has conferred high selectivity to the compounds against other members of the Bcl-2 family. During optimization, we have also established predictive PD markers of Mcl-1 inhibition and achieved both efficient in vitro cell killing and tumor regression in Mcl-1 dependent cancer models. The preclin. candidate has drug-like properties that have enabled its development and entry into clin. trials.

Journal of Medicinal Chemistry published new progress about Antitumor agents. 329214-79-1 belongs to class pyridine-derivatives, and the molecular formula is C11H16BNO2, Category: pyridine-derivatives.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Araujo, Jose Weliton de Oliveira; Moura-Moreira, Mayra; Del Nero, Jordan published the artcile< Electronic transport via DTF-NEGF at bipyridine junctions with 1D organic electrodes>, Name: 2,4-Bipyridine, the main research area is bipyridine junction electronic transport electrode field effect transistor.

In this work, we study the properties of electronic transport in mol. junctions formed by bipyridine isomers as central region coupled at electrodes of carbyne wires. Through calculations of first principles, based on D. Functional Theory (DFT), combined with Non-Equilibrium Green′s Functions (NEGF), we obtain important properties such as elec. current, differential conductance, transmission, and eigenchannels. The results showed that the presence of nitrogen atoms in the mol.-electrode interface strongly affects the coupling of the junction, providing better electronic conduction; this is corroborated by the transmission eigenchannels. The transport properties analyzed revealed that in bipyridine bridges, devices with carbyne electrodes, presented better performance when compared to other works that used metallic electrodes (Au, Ag, and Cu) or graphene nanoribbons electrodes. The devices proposed showed a Field Effect Transistor (FET) behavior when are formed by sym. isomers, whereas for asym. systems we obtained characteristics of Mol. Diode (MD).

Physica E: Low-Dimensional Systems & Nanostructures (Amsterdam, Netherlands) published new progress about Bias potential. 581-47-5 belongs to class pyridine-derivatives, and the molecular formula is C10H8N2, Name: 2,4-Bipyridine.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Guo, Jing-Yao; Minko, Yury; Santiago, Celine B.; Sigman, Matthew S. published the artcile< Developing Comprehensive Computational Parameter Sets To Describe the Performance of Pyridine-Oxazoline and Related Ligands>, Application In Synthesis of 1416819-91-4, the main research area is oxazoline pyridine quinoline ligand computational parameter set catalytic performance.

The applicability of computational descriptors extracted from metal pyridine-oxazoline complexes to relate both site and enantioselectivity to structural diversity was investigated. A group of computationally derived features (e.g., metal NBO charges, steric descriptors, torsion angles) were acquired for a library of pyridine-oxazoline ligands. Correlation studies were employed to examine steric/electronic features described by each descriptor, followed by application of the said descriptors in modeling the results of two reaction types, the site-selective redox-relay Heck reaction and the enantioselective Carroll rearrangement, affording simple, well-validated models. Through exptl. validation and extrapolation, parameters derived from ground state metal complexes were found to be advantageous over those from the free ligand.

ACS Catalysis published new progress about Bond angle, torsional. 1416819-91-4 belongs to class pyridine-derivatives, and the molecular formula is C13H15F3N2O, Application In Synthesis of 1416819-91-4.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Rassolov, Peter; Scigliani, Alfredo; Mohammadigoushki, Hadi published the artcile< Kinetics of shear banding flow formation in linear and branched wormlike micelles>, COA of Formula: C21H38ClN, the main research area is kinetics shear banding flow formation wormlike micelle.

We investigate the flow evolution of a linear and a branched wormlike micellar solution with matched rheol. in a Taylor-Couette (TC) cell using a combination of particle-tracking velocimetry, birefringence, and turbidity measurements. Both solutions exhibit a stress plateau within a range of shear rates. Under startup of a steady shear rate flow within the stress plateau, both linear and branched samples exhibit strong transient shear thinning flow profiles. However, while the flow of the linear solution evolves to a banded structure at longer times, the flow of the branched solution transitions to a curved velocity profile with no evidence of shear banding. Flow-induced birefringence measurements indicate transient birefringence banding with strong micellar alignment in the high shear band for the linear solution The transient flow-induced birefringence is stronger for the branched system at an otherwise identical Wi. At longer times, the birefringence bands are replaced by a chaotic flow reminiscent of elastic instabilities. Visualization of the flow-induced turbidity in the velocity gradient-vorticity plane reveals quasi-steady banding with a turbidity contrast between high and low shear bands in the linear solution However, the turbidity evolves uniformly within the gap of the TC cell for the branched solution, corroborating the non-banded quasi-steady velocimetry results. Finally, we show that while elastic instabilities in the linear solution emerge in the high shear band, the flow of branched solution at high Wi becomes unstable due to end effects, with growing end regions that ultimately span the entire axial length of the TC cell.

Soft Matter published new progress about Chemical chains, wormlike. 123-03-5 belongs to class pyridine-derivatives, and the molecular formula is C21H38ClN, COA of Formula: C21H38ClN.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Wang, Jianjian; Tang, Qingjie; Jin, Shiwei; Wang, Yanxin; Yuan, Ziliang; Chi, Quan; Zhang, Zehui published the artcile< Mild and selective hydrogenation of nitriles into primary amines over a supported Ni catalyst>, Electric Literature of 3731-53-1, the main research area is selective hydrogenation nitrile nickel catalyst alumina support green chem.

The development of new heterogeneous non-noble catalytic systems for the selective hydrogenation of nitriles into primary amines is a challenging task. In this study, a mesoporous Al2O3-supported Ni catalyst (denoted as Ni/Al2O3-600, where 600 represents the reduction temperature) demonstrated a high catalytic activity for the hydrogenation of nitriles under mild conditions (60-80°C and 2.5 bar H2) with ammonia as the additive. This catalytic system has a wide substrate range; and the Ni/Al2O3 catalyst demonstrated a good tolerance to other functional groups, which was possibly due to its high catalytic activity under mild conditions. A plausible reaction pathway was proposed for the hydrogenation of nitriles into primary amines, and it was found that ammonia played a great role in the enhancement of the selectivity of primary amines by the inhibition of the side reaction to generate secondary amines. In addition, the Ni/Al2O3-600 catalyst could be reused five times without activity loss through convenient magnetic recovery.

New Journal of Chemistry published new progress about Aromatic nitriles Role: RCT (Reactant), RACT (Reactant or Reagent). 3731-53-1 belongs to class pyridine-derivatives, and the molecular formula is C6H8N2, Electric Literature of 3731-53-1.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Haward, Simon J.; Hopkins, Cameron C.; Shen, Amy Q. published the artcile< Stagnation points control chaotic fluctuations in viscoelastic porous media flow>, Safety of 1-Hexadecylpyridin-1-ium chloride, the main research area is viscoelastic porous media flow; elastic turbulence; porous media; stagnation point; viscoelastic fluid.

Viscoelastic flows through porous media become unstable and chaotic beyond critical flow conditions, impacting widespread industrial and biol. processes such as enhanced oil recovery and drug delivery. Understanding the influence of the pore structure or geometry on the onset of flow instability can lead to fundamental insights into these processes and, potentially, to their optimization. Recently, for viscoelastic flows through porous media modeled by arrays of microscopic posts, Walkama et al. [D. M. Walkama, N. Waisbord, J. S. Guasto, Phys. Rev. Lett. 124, 164501 (2020)] demonstrated that geometric disorder greatly suppressed the strength of the chaotic fluctuations that arose as the flow rate was increased. However, in that work, disorder was only applied to one originally ordered configuration of posts. Here, we demonstrate exptl. that, given a slightly modified ordered array of posts, introducing disorder can also promote chaotic fluctuations. We provide a unifying explanation for these contrasting results by considering the effect of disorder on the occurrence of stagnation points exposed to the flow field, which depends on the nature of the originally ordered post array. This work provides a general understanding of how pore geometry affects the stability of viscoelastic porous media flows.

Proceedings of the National Academy of Sciences of the United States of America published new progress about Birefringence. 123-03-5 belongs to class pyridine-derivatives, and the molecular formula is C21H38ClN, Safety of 1-Hexadecylpyridin-1-ium chloride.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Howlader, Prodip; Ahmed, Shakil; Mondal, Surajit; Zangrando, Ennio; Mukherjee, Partha Sarathi published the artcile< Conformation-Selective Self-Assembly of Pd6 Trifacial Molecular Barrels Using a Tetrapyridyl Ligand>, Application of C7H7NO, the main research area is Conformation Selective Self Assembly palladium trifacial mol barrel tetrapyridyl; crystallog NMR Self Assembly palladium trifacial mol barrel tetrapyridyl.

A conformationally flexible tetrapyridyl ligand L was assembled sep. with three cis-blocked 90° PdII acceptors (M1, M2, and M3) containing different blocking diamines. Surprisingly, different conformations of the donor L were arrested by the acceptors depending on the nature of the blocking amine, leading to the formation of isomeric Pd6 barrels (B1, B2, and B3). B2 and B3 with larger windows have been used to encapsulate polyaromatic hydrocarbons.

Inorganic Chemistry published new progress about Conformation. 350-03-8 belongs to class pyridine-derivatives, and the molecular formula is C7H7NO, Application of C7H7NO.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Koseki, Shiro; Yoshinaga, Harunobu; Asada, Toshio; Matsushita, Takeshi published the artcile< Spin-orbit coupling analyses of phosphorescent processes in Ir(Zppy)3 (Z = NH2, NO2 and CN)>, Reference of 370878-69-6, the main research area is tris phenylpyridinato iridium complex phosphorescent process spin orbit coupling.

Substituent effects of NH2, NO2 and CN groups on phosphorescence in fac-tris(2-phenylpyridinato)iridium(III) [fac-Ir(ppy)3] were examined theor. by using the multiconfiguration SCF (MCSCF) method together with the SBKJC basis sets augmented by a set of polarization functions, followed by second-order CI (SOCI) and spin-orbit coupling (SOC) calculations, while time-dependent d. functional theory (TD DFT) calculations provided too long wavelengths for phosphorescent peaks at the geometries optimized for triplet states even though the TD DFT predictions were qual. good with respect to relative spectral shifts. The strongest electron-donating substituent NH2 and the strongest electron-withdrawing substituents, NO2 and CN, were chosen for investigation of the substituent effects in the present investigation. It was found that when these electron-withdrawing substituents are introduced into the Z5 sites, the largest blue shift is obtained for the emission spectra, while the introduction of the electron-donating NH2 substituent causes a red shift of the emission spectra. This is because the Z5 site has non-negligible coefficients in the HOMO (HOMO) and can interact with the π* orbitals of the substituents. This interaction makes the HOMO lower in energy. This is the reason why a large blue shift of the emission peak is obtained when one of these substituents is introduced to the Z5 sites. Based on the results of the calculation, it can be said that the best material for blue-color emission is tris(5-nitro-2-phenylpyridinato) iridium(III) [fac-Ir(5-NO2ppy)3] or tris(5-nitro-4,6-difluoro-2-phenylpyridinato)iridium(III) [fac-Ir(5-NO2-4,6-dfppy)3]. If the reactivity of the NO2 substituent in the lowest triplet state becomes troublesome in the synthesis processes and/or if it is difficult to choose host mols. for an emissive layer, tris(5-cyano-3,4,6-trifluoro-2-phenylpyridinato)iridium(III) [fac-Ir(5-CN-3,4,6-tfppy)3] would be the most appropriate for blue-color emission.

RSC Advances published new progress about Bond angle. 370878-69-6 belongs to class pyridine-derivatives, and the molecular formula is C33H21F3IrN3, Reference of 370878-69-6.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Zhang, Guoqi; Li, Sihan; Zeng, Haisu; Zheng, Shengping; Neary, Michelle C. published the artcile< Diplumbane-catalysed solvent- and additive-free hydroboration of ketones and aldehydes>, Application In Synthesis of 350-03-8, the main research area is alc preparation chemoselective; ketone aldehyde pinacolborane hydroboration diplumbane catalyst.

A new diplumbane, namely [Pb(CH2SiMe3)3]2, was synthesized and structurally characterized. This group 14 element compound was found to catalyze the hydroboration of ketones R1C(O)R2 (R1 = Ph, 4-fluorophenyl, naphthalen-2-yl, pyridin-3-yl, cyclohexyl, etc.; R2 = H, Me, cyclopropyl, 2-phenylethyl) and aldehydes R3CHO (R3 = Ph, 4-chlorophenyl, 2H-1,3-benzodioxol-5-yl, 2-(methylsulfanyl)phenyl, etc.) under mild conditions without the use of additives and solvents, leading to the synthesis of a range of alcs. R1CH(OH)R2/R3CH2OH in high yields after hydrolysis.

RSC Advances published new progress about Alcohols Role: SPN (Synthetic Preparation), PREP (Preparation). 350-03-8 belongs to class pyridine-derivatives, and the molecular formula is C7H7NO, Application In Synthesis of 350-03-8.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Chauhan, Archana; Langyan, Ritu published the artcile< Preparation and optical features of samarium(III) complexes introducing bidentate fluorinate and secondary ligands>, HPLC of Formula: 366-18-7, the main research area is samarium complex bidentate fluorinate optical feature secondary ligand.

The syntheses of five luminescent samarium(III) complexes based on 6-Fluoro-4-oxo-4H-1-benzopyran-3-carboxaldehyde (L) and bidentate ancillary ligands were reported. The bidentate ancillary ligands were 1, 10-phenanthroline, 2, 2′-bipyridine, neocuproine, and bathophenanthroline. The complexes were characterized by employing elemental anal., UV, FTIR, ESI-MS+ spectrometry, TGA, FESEM, and PXRD. The luminescence properties of complexes in solution and powder state have been discussed to investigate optical characterization. The complexes display characteristic luminescence peaks of samarium(III) ion at ∼ 566, 600, and 647 nm. Different coordination environments around samarium(III) ion in DMSO solution and powder state result in different emission colors: bright orange and red color with intense peaks at ∼ 600 nm and ∼ 647 nm. The luminescent quantum yield, decay time, CCT, and CIE coordinates were considered. The replacement of aqua ligands by the bidentate subsidiary ligands from the parent complex enriched emission properties, thermal stability, decay time, and quantum yields. Interesting optical properties of complexes in the orange-red spectral region might be useful in electronic devices, bio-assays, and liquid lasers.

Journal of Materials Science: Materials in Electronics published new progress about Bidentate ligands Role: TEM (Technical or Engineered Material Use), USES (Uses). 366-18-7 belongs to class pyridine-derivatives, and the molecular formula is C10H8N2, HPLC of Formula: 366-18-7.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem