Month: October 2022

Xu, Congjun; Han, Yufei; Xu, Sicong; Wang, Ruxin; Yue, Ming; Tian, Yu; Li, Xiaofan; Zhao, Yanfang; Gong, Ping published the artcile< Design, synthesis and biological evaluation of new Axl kinase inhibitors containing 1,3,4-oxadiazole acetamide moiety as novel linker>, Product Details of C19H34O2, the main research area is oxadiazole acetamide preparation SAR antitumor mol docking; 1,3,4-Oxadiazole; Axl; Drug resistance; EGFR; Isosteresis.

Using the principle of bioisosteric replacement, a structure-based design approach to obtain new Axl kinase inhibitors with significant activity at the kinase and cellular levels was presented. Through a stepwise structure-activity relationships exploration, a series of 6,7-disubstituted quinoline derivatives, which contain 1,3,4-oxadiazol acetamide moiety I (R1 = Me, 3-(4-methylpiperidin-1-yl)propyl; Het = 1,3,4-oxadiazol-2,5-diyl, 1,3-oxazol-2,5-diyl, 1,2,4-oxadiazol-3,5-diyl, 1,2-oxazol-3,5-di-yl; R2 = H, F), II (R3 = H, Me; R4 = H, Me, Et; R3R4 = -(CH2)2-; R5 = 4-methylpiperidin-1-yl, morpholin-4-yl, 4-methylpiperazin-1-yl, pyrrolidin-1-yl, piperidin-1-yl) as novel Linker, were ultimately synthesized with Axl as the primary target. Most of them exhibited moderate to excellent activity, with IC50 values ranging from 0.032 to 1.54μM against the tested cell lines. Among them, the most promising compound II (Het = 1,3,4-oxadiazol-2,5-diyl; R3R4 = -(CH2)2-; R5 = piperidin-1-yl (A)), as an Axl kinase inhibitor (IC50 = 10 nM), shows remarkable cytotoxicity against A549, HT-29, PC-3, MCF-7, H1975 and MDA-MB-231 cell lines. More importantly, compound (A) also shows a significant inhibitory effect on EGFR-TKI resistant NSCLC cell lines H1975/gefitinib. Meanwhile, this study provides a novel type of linker for Axl kinase inhibitors, namely 1,3,4-oxadiazol acetamide moiety, which is out of the scope of the “”5- atoms role “”.

European Journal of Medicinal Chemistry published new progress about Antitumor agents. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Product Details of C19H34O2.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Cullen, William; Turega, Simon; Hunter, Christopher A.; Ward, Michael D. published the artcile< Virtual screening for high affinity guests for synthetic supramolecular receptors>, Related Products of 112-63-0, the main research area is supramol receptor guest binding constant GOLD docking software.

The protein/ligand docking software GOLD, which was originally developed for drug discovery, has been used in a virtual screen to identify small mols. that bind with extremely high affinities (K ≈ 107 M-1) in the cavity of a cubic coordination cage in water. A scoring function was developed using known guests as a training set and modified by introducing an addnl. term to take account of loss of guest flexibility on binding. This scoring function was then used in GOLD to successfully identify 15 new guests and accurately predict the binding constants This approach provides a powerful predictive tool for virtual screening of large compound libraries to identify new guests for synthetic hosts, thereby greatly simplifying and accelerating the process of identifying guests by removing the reliance on exptl. trial-and-error.

Chemical Science published new progress about Formation constant. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Related Products of 112-63-0.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Shen, Zengming; Dornan, Peter K.; Khan, Hasan A.; Woo, Tom K.; Dong, Vy M. published the artcile< Mechanistic insights into the rhodium-catalyzed intramolecular ketone hydroacylation>, Reference of 112-63-0, the main research area is hydroacylation intramol cyclization ketoaldehyde benzodioxazepinone preparation rhodium catalyst; rhodium diphosphine catalyst asym hydroacylation ketoaldehyde chiral benzodioxazepinone preparation; kinetics hydroacylation mechanism ketoaldehyde rhodium diphosphine catalyzed lactone preparation; potential energy surface hydroacylation intramol ketoaldehyde rhodium diphosphine catalyst; benzodioxazepinone formation intramol hydroacylation ketoaldehyde potential energy surface; optimized geometry rhodium acyl hydro diphosphine complex hydroacylation intermediate.

Rhodium diphosphine catalysts, [Rh(dppp)2]BF4 and [Rh((R)-DTBM-SEGPHOS)]BF4 [dppp = 1,3-bis(diphenylphosphino)propane, DTBM-SEGPHOS = (4R)-[4,4′-bi-1,3-benzodioxole]-5,5′-bis(diarylphosphine), aryl = 3,5-di-tert-butyl-4-methoxyphenyl] exhibit high catalytic activity, chemo- and enantioselectivity in intramol. ketone group hydroacylation of oxo-substituted salicylaldehyde ethers, 2-RCOCHR1OC6H4CHO (1a-o), yielding 3-R-2,3-dihydro-1,4-benzodioxepin-5-ones I (2a-o; R1 = H, R = Ph, 4-CF3C6H4, 4-MeO2CC6H4, 4-ClC6H4, 4-FC6H4, 4-MeC6H4, 4-MeOC6H4, 2-naphthyl, Bu, iPr, tBu, PhCH2, Me, 2-furyl, 2-thienyl; rac-2p, R1 = R = Me; rac-2q, R1 = R = Ph). The reaction catalyzed by [Rh((R)-DTBM-SEGPHOS)]BF4 afforded seven-membered lactones 2a-o in large enantiomeric excess. A combined exptl. and theor. study aimed to elucidate the mechanism and origin of selectivity in this C-H bond activation process, is presented. Evidence is presented for a mechanistic pathway involving three key steps: (1) rhodium(I) oxidative addition into the aldehyde C-H bond, (2) insertion of the ketone C:O double bond into the rhodium hydride, and (3) C-O bond-forming reductive elimination. Kinetic isotope effects and Hammett plots support that ketone insertion is the turnover-limiting step. Detailed kinetic experiments were performed using both dppp and (R)-DTBM-SEGPHOS as ligands. With dppp, the keto-aldehyde substrate assists in dissociating a dimeric precatalyst [Rh2(μ-η6:κP,κP’-dppp)2][BF4]2 (8) and binds an active monomeric form of the catalyst. With [Rh((R)-DTBM-SEGPHOS)]BF4, there is no induction period and both substrate and product inhibition are observed In addition, competitive decarbonylation produces a catalytically inactive rhodium carbonyl species that accumulates over the course of the reaction. Both mechanisms were modeled with a kinetics simulation program, and the models were consistent with the exptl. data. D. functional theory calculations were performed to understand more elusive details of this transformation. These simulations support that the ketone insertion step has the highest energy transition state and reveal an unexpected interaction between the carbonyl-oxygen lone pair and a Rh d-orbital in this transition state structure. Finally, a model based on the calculated transition-state geometry is proposed to rationalize the absolute sense of enantioinduction observed using (R)-DTBM-SEGPHOS as the chiral ligand.

Journal of the American Chemical Society published new progress about Acyl groups (rhodium acyl complexes). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Reference of 112-63-0.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Bentrude, Wesley G.; Setzer, William N.; Kergaye, Ahmed A.; Ethridge, Victor; Saadein, M. Reza; Arif, Atta M. published the artcile< Conformations of saturated six-membered-ring phosphorus heterocycles. Syntheses and x-ray crystal structures of two 2-(dimethylamino)-2-oxo-3-aryl-5,5-dimethyl-1,3,2-oxazaphosphorinanes>, Recommanded Product: (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is crystal structure oxazaphosphorinane fluorophenyl dimethylaminooxo; mol structure oxazaphosphorinane fluorophenyl dimethylaminooxo.

The crystal and mol. structures were determined for 2-(dimethylamino)-2-oxo-3-(4-fluorophenyl)-5,5-dimethyl-1,3,2-oxazaphosphorinane (I; X = F), and 2-(dimethylamino)-2-oxo-3-(4-dimethylaminophenyl)-5,5-dimethyl-1,3,2-oxazaphosphorinane (I; X = NMe2). Both compounds adopt chair conformations in the solid state with equatorially disposed dimethylamino substituents on phosphorus.

Phosphorus, Sulfur and Silicon and the Related Elements published new progress about Crystal structure. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Recommanded Product: (9Z,12Z)-Methyl octadeca-9,12-dienoate.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Aneu, Aneu; Wijaya, Karna; Syoufian, Akhmad published the artcile< Porous silica modification with sulfuric acids and potassium fluorides as catalysts for biodiesel conversion from waste cooking oils>, COA of Formula: C19H34O2, the main research area is potassium fluoride sulfuric acid biodiesel catalyst waste cooking oil.

Acid and base catalysts have been successfully synthesized, characterized, and applied. This research aimed to synthesize catalysts for biodiesel conversion from waste cooking oil. Acid catalyst (SO4/SiO2) was used to reduce the free fatty acid (FFA) from feedstock and base catalyst (KF/SiO2) was used to convert the oil into biodiesel. The catalyst was prepared using tetra-Et orthosilicate (TEOS) as a silica precursor. The heating source employed the conventional and microwave heating method. The microwave-assisted presented more efficient and reduced reaction time by up to 50% and showed a larger surface area of 556.4 m2/g. Porous silica was treated by the addition of sulfuric acids (H2SO4) as acid agents and potassium fluoride (KF) as base agents with various concentrations of 0.5; 1.0; 1.5; and 2.0 M. These catalysts were varied in calcination temperature at 450, 500, 550, and 600°C. The catalysts were analyzed and characterized by acidity and basicity anal., FTIR, XRD, SEM-EDX, and SAA. The SO4/SiO2 2.0-550 exhibited the highest acidity which was 0.97 mEq KOH/g. This catalyst was able to reduce the FFA content from 3.6% to 1.62% with 5% of catalyst weight, 1:23 ratio mol oil to methanol, and 60 min of reaction time. The optimum basicity was achieved by KF/SiO2 2.0-550 with the basicity of 1.64 mmol HCl/g and proved that KF/SiO2 2.0-550 had catalytic activity in biodiesel conversion. This catalyst was applied to convert the esterified WCO in the transesterification step. The biodiesel was analyzed using GCMS and obtained up to 54.13% of Me ester.

Journal of Porous Materials published new progress about Biodiesel fuel. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, COA of Formula: C19H34O2.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Alcaro, S.; Arena, A.; Neri, S.; Ottana, R.; Ortuso, F.; Pavone, B.; Vigorita, M. G. published the artcile< Design and synthesis of DNA-intercalating 9-fluoren-β-O-glycosides as potential IFN-inducers, and antiviral and cytostatic agents>, Product Details of C19H34O2, the main research area is anthracycline glycoside antiviral herpesvirus antitumor drug design.

Novel 9-fluoren-β-O-glycosides, designed as DNA-intercalating agents in structural correlation with antiviral tilorone and anticancer anthracyclines, have been prepared with yields in β-anomers ranging between 25 and 63%. They have been screened for antiproliferative, immunostimulating and antiviral properties against HSV-1 and HSV-2 viruses. Compounds displaying significant antiviral activity against HSV-2 are acetylated (1) and deprotected (6) 9-fluorenyl-O-d-arabinopyranoses, whereas 9-fluorenyl-O-d-glucopyranose (pharmacokinetics, efficacy, and safety) is the most effective on HSV-1 replication, followed by 1 and 6. The conformational properties of these compounds have been evaluated by mol. modeling techniques.

Bioorganic & Medicinal Chemistry published new progress about Anthracycline glycosides Role: PAC (Pharmacological Activity), PRP (Properties), SPN (Synthetic Preparation), THU (Therapeutic Use), BIOL (Biological Study), PREP (Preparation), USES (Uses). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Product Details of C19H34O2.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Kadnikov, Dmitry V.; Larock, Richard C. published the artcile< Applications of the palladium-catalyzed carbonylative annulation of internal alkynes to the synthesis of medium-sized rings>, Product Details of C19H34O2, the main research area is lactone medium sized preparation; lactam medium sized preparation; internal alkyne iodo alc carbonylative annulation.

Seven- and eight-membered ring lactones were synthesized by the palladium-catalyzed carbonylative annulation of internal alkynes with iodoaryl alcs., and scope and limitations of the process were examined

Mendeleev Communications published new progress about Alcohols, halo Role: RCT (Reactant), RACT (Reactant or Reagent). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Product Details of C19H34O2.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Qin, Yu; Tang, You-Yi; Cai, Min; Liu, Xu published the artcile< Chemical Composition, Antibacterial and Antioxidant Activities of the Essential Oil of Justicia procumbens>, Computed Properties of 112-63-0, the main research area is Justicia essential oil chem composition antibacterial antioxidant activity.

Justicia procumbens L., an annual plant belonging to the Acanthaceae family, has been used for treating fever, pharyngolaryngeal pain, and cancer as a valuable traditional Chinese medicine. Since no research has until now been done on the constituents and pharmacol. activities of the essential oil obtained from the aerial parts of J. procumbens (JPEO), the aim of this study is to identify the composition of JPEO and evaluate its antibacterial and antioxidant activities. The essential oil was extracted from the plant samples by hydrodistillation for 3.5 h using a Clevenger apparatus The GC/MS anal. indicated that the J. procumbens essential oil contained 47 constituents representing 95.7% of the total content . DPPH, ABTS, and FRAP tests were applied to determine the antioxidant activity of the essential oil. The essential oil of J. procumbens possessed moderate ABTS scavenging activity and weak DPPH radical scavenging activity with IC 50 values of 0.141 ± 0.018 mg/mL and 0.522 ± 0.046 mg/mL, resp. In the FRAP assay, the ferric ion reducing capacity of the essential oil was determined to be 61.26 ± 3.35 μ mol Trolox x g-1 EO.

Chemistry of Natural Compounds published new progress about Antibacterial agents. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Computed Properties of 112-63-0.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Jin, Yue; Liu, Huiling; Yang, Meihua; Chen, Jianmin published the artcile< Adaptability of hplc method to determination of aflatoxins content in traditional chinese medicine>, Formula: C19H34O2, the main research area is aflatoxin determination HPLC Chinese medicine.

The HPLC for determining the content of aflatoxins in traditional Chinese medicine was presented. Two affinity chromatog. columns: AflaTest P and EASI-Extract AFLATOXIN and three common columns: LiChrospher100 RP-18e column, phenomenex Luna C18 column, and phenomenex Luna Phenyl-Hexyl column were used and compared. The pyridinium bromide perbromide solution was used as derivatizing agent. The loads for both affinity chromatog. columns were sufficient for determination of aflatoxins content in traditional Chinese medicine based on the “”green trade standards of importing and exporting medicinal plants and preparations”” (WM2-2001). Based on the results of reproducibility tests on the resolution and peak area, the three common columns were suitable for IAC purification and post-column derivatization HPLC of determining aflatoxins content in traditional Chinese medicine.

Zhongguo Zhongyao Zazhi published new progress about Aflatoxins Role: ADV (Adverse Effect, Including Toxicity), ANT (Analyte), BIOL (Biological Study), ANST (Analytical Study). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Formula: C19H34O2.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Martyn, Derek C.; Abell, Andrew D. published the artcile< The Synthesis and Testing of α-(Hydroxymethyl)pyrroles as DNA Binding Agents>, Synthetic Route of 7126-50-3, the main research area is DNA binding hydroxymethyl pyrrole preparation.

α-(Hydroxymethyl)pyrroles were prepared and shown to be cytotoxic against the P388 cancer cell line. Et 5-hydroxymethyl-1H-pyrrole-2-carboxylate was inactive, demonstrating that an α-(hydroxymethyl)pyrrole group alone is not sufficient for activity. Compound I has been shown to bind to DNA with reasonable affinity.

Australian Journal of Chemistry published new progress about DNA Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 7126-50-3 belongs to class esters-buliding-blocks, and the molecular formula is C8H9NO3, Synthetic Route of 7126-50-3.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics