Month: November 2022

Liu, Hui-Li; Xie, Ming-Sheng; Qu, Gui-Rong; Guo, Hai-Ming published the artcile< Organocatalytic Enantioselective Allylic Etherification of Morita-Baylis-Hillman Carbonates and Silanols>, Recommanded Product: (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is organocatalytic enantioselective allylic etherification MBH carbonate silanol; siloxy alkenylcarbonate preparation; crystal structure siloxyalkenylcarbonate; mol structure siloxyalkenylcarbonate.

The organocatalytic asym. allylic etherification reaction of Morita-Baylis-Hillman carbonates and silanols is reported for the 1st time. With modified cinchona alkaloid (DHQD)2PYR as the catalyst, aromatic, heterocyclic, or aliphatic Morita-Baylis-Hillman carbonates (25 examples) worked well with triphenylsilanol, affording the corresponding products in moderate to good yields (up to 98%), high regioselectivities (>20:1), and good enantioselectivities (up to 92%). When dimethylphenylsilanol was used as the nucleophile, the product was obtained in 60% yield and 87% ee.

Journal of Organic Chemistry published new progress about Carbonates Role: RCT (Reactant), RACT (Reactant or Reagent). 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

Han, Jinsong; Chen, Ying; Yang, Chao; Liu, Ting; Wang, Mingping; Xu, Haojie; Zhang, Ling; Zheng, Canhui; Song, Yunlong; Zhu, Ju published the artcile< Structure-based optimization leads to the discovery of NSC765844, a highly potent, less toxic and orally efficacious dual PI3K/mTOR inhibitor>, SDS of cas: 112-63-0, the main research area is dual PI3K mTOR inhibitor preparation cancer NSC 765844; Anticancer; Dual inhibitors; Mammalian target of rapamycin (mTOR); Phosphoinositide 3-kinase (PI3K).

The phosphoinositide 3-kinase (PI3K) family is one of the most frequently activated enzymes in a wide range of human cancers; thus, inhibition of PI3K represents a promising strategy for cancer therapy. Herein, a series of benzylamine substituted arylsulfonamides were designed and synthesized as dual PI3K/mTOR inhibitors using a strategy integrating focused library design and virtual screening, resulting in the discovery of 13b (NSC765844). The compound 13b exhibits highly potent enzyme inhibition with IC50s of 1.3, 1.8, 1.5, 3.8 and 3.8 nM for PI3Kα, β, γ, δ, and mTOR, resp. 13b was further evaluated in NCI by an in vitro cytotoxic screening program. Broad-spectrum antitumor activities with mean GI50 value of 18.6 nM against approx. 60 human tumor cell lines were found. 13b displayed favorable physicochem. properties and superior pharmacokinetic profiles for animal studies. It significantly inhibited tumor growth when administered orally in an A549 non-small-cell lung carcinoma xenograft and BEL7404 human hepatocellular carcinoma xenograft models. On the basis of its excellent in vivo efficacy and superior pharmacokinetic profiles, 13b has been selected for further preclin. investigation as a promising anticancer drug candidate.

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, SDS of cas: 112-63-0.

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

Selvakumar, N.; Azhagan, A. Malar; Srinivas, D.; Krishna, G. Gopi published the artcile< A direct synthesis of 2-arylpropenoic acid esters having nitro groups in the aromatic ring: a short synthesis of (±)-coerulescine and (±)-horsfiline>, Name: Methyl 2-(2-nitrophenyl)acetate, the main research area is coerulescine synthesis; horsfiline synthesis; arylpropenoic acid ester nitro preparation; propenoic acid ester arylnitro preparation.

A short synthesis of 2-arylpropenoic acid esters that possess nitro groups in their Ph ring using common and less expensive reagents is described. The usefulness of this methodol. is substantiated by the efficient total syntheses of (±)-coerulescine (I) and (±)-horsfiline from the 2-arylpropenoic acid esters obtained.

Tetrahedron Letters published new progress about Nitro group. 30095-98-8 belongs to class esters-buliding-blocks, and the molecular formula is C9H9NO4, Name: Methyl 2-(2-nitrophenyl)acetate.

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

Nekipelova, T. D.; Lygo, O. N.; Khodot, E. N.; Kuzmin, V. A.; Shakhmatov, V. V.; Vargin, V. V.; Belyakova, A. V.; Zyl’kova, M. V. published the artcile< Spectral and kinetic parameters of the triplet state of 7,7,9-trimethyl-6,7-dihydrofuro[3,2-f]quinoline>, Application of C19H34O2, the main research area is triplet state yield trimethyl dihydrofuroquinoline laser flash photolysis; PUVA therapy DNA thymine base.

The spectral and kinetic properties of the transient species generated in the photolysis of 7,7,9-trimethyl-6,7-dihydrofuro[3,2-f]quinoline (FDHQ) in the absence of oxygen have been studied by lamp and laser flash photolysis. The triplet origin of the short-lived transient species that absorbs in the range of 600-750 nm has been established in experiments with a donor and an acceptor of triplet energy. The rate constants of triplet-triplet annihilation and the interaction of the FDHQ triplet with oxygen (1010 L mol-1 s-1) have been estimated

High Energy Chemistry published new progress about Electronic energy transfer (triplet-state). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Application of C19H34O2.

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

Shang, Wenbin; Zhu, Chunyu; Peng, Fengyuan; Pan, Zhiqiang; Ding, Yuzhen; Xia, Chengfeng published the artcile< Nitrogen-Centered Radical-Mediated Cascade Amidoglycosylation of Glycals>, Quality Control of 4098-06-0, the main research area is aminodeoxyglycoside aminoglycoside disaccharide TEMPO catalyst cascade stereoselective amidoglycosylation.

A nitrogen-centered radical-mediated strategy for preparing 1,2-trans-2-amino-2-deoxyglycosides in one step was established. The cascade amidoglycosylation was initiated by a benzenesulfonimide radical generated from NFSI under the catalytic reduction of TEMPO. The benzenesulfonimide radical was electrophilically added to the glycals, and then the resulting glycosidic radical was converted to oxocarbenium upon oxidation by TEMPO+, which enabled the following anomeric specific glycosylation.

Organic Letters published new progress about Aminoglycosides Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 4098-06-0 belongs to class esters-buliding-blocks, and the molecular formula is C12H16O7, Quality Control of 4098-06-0.

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

Perlikova, Pavla; Kvasnica, Miroslav; Urban, Milan; Hajduch, Marian; Sarek, Jan published the artcile< 2-Deoxyglycoside Conjugates of Lupane Triterpenoids with High Cytotoxic Activity-Synthesis, Activity, and Pharmacokinetic Profile>, SDS of cas: 4098-06-0, the main research area is preparation deoxyglycoside conjugate lupane triterpenoid cancer structure pharmacokinetics.

A set of 41 glycosidic conjugates of pentacyclic triterpenes was synthesized in order to improve the solubility of highly cytotoxic parent compounds Their in vitro cytotoxic activity was evaluated in 25 cancer cell lines and 2 noncancer fibroblasts. Fifteen compounds had high cytotoxicity on the T-lymphoblastic leukemia cell line CCRF-CEM and 6 of them were active in multiple cell lines of various histogenic origin and not toxic in fibroblasts. Compound 11a had IC50 of 0.64μM in CCRF-CEM cells, 0.60μM in K-562 cells, and 0.37μM in PC-3 cells; compound 12a had IC50 of 0.64μM in CCRF-CEM cells and 0.71μM in SW620 cells; compound 17b had IC50 of 0.86μM in HCT116 cells and 0.92μM in PC-3 cells. Compounds 11b and 12b were slightly less active than the previously mentioned derivatives; however, their solubility was significantly better, and therefore they were selected for the in vivo evaluation of the pharmacokinetic profile in mice. In both compounds, the maximum concentration in plasma was achieved very rapidly-the highest level in plasma was found 1 h after administration (22.2, resp., 6.4μM). For compound 12b, the resorption was followed with fast elimination, and 12 h after administration, the compound was not detected in plasma. In contrast, compound 11b was eliminated more slowly; it was still present in plasma after 12 h, but its concentration dropped below the detection limit after 24 h. The elimination half-time determined for compound 11b was 2.4 h and for compound 12b just about 1.4 h. These values are reasonable for further drug development.

Bioconjugate Chemistry published new progress about Antitumor agents. 4098-06-0 belongs to class esters-buliding-blocks, and the molecular formula is C12H16O7, SDS of cas: 4098-06-0.

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

Son, Hyunjoo; Jang, Yeongseon; Koo, Jaseung; Lee, Jeong-Soo; Theato, Patrick; Char, Kookheon published the artcile< Penetration and exchange kinetics of primary alkyl amines applied to reactive poly(pentafluorophenyl acrylate) thin films>, SDS of cas: 71195-85-2, the main research area is alkyl amine polypentafluorophenyl acrylate exchange kinetics.

We investigated the mechanism of primary amine-induced post-polymerization modification of active ester polymer thin films composed of pentafluorophenyl acrylate (PFPA) polymers. The most important phys. parameters in the post-polymerization modification are the mol. weight of the PFPA polymers and the aliphatic chain length of the primary amines. The effects of these two parameters on the penetration depth, as well as the exchange kinetics were systematically studied by neutron reflectivity and quartz crystal microbalance with dissipation, accompanied by the measurement of surface morphol. changes by an at.-force microscopy and optical microscopy. The spin-cast PFPA polymer thin films showed distinctive differences in the exchange kinetics, as well as the penetration depth of amines as a function of the PFPA polymer mol. weight The aliphatic chain length of primary alkyl amines markedly influenced the penetration kinetics into low-mol. weight poly(PFPA) films, whereas there was no significant penetration effect on the high-mol. weight films. The high-mol. weight of the poly(PFPA) films led to the deceleration of the dissolution of amine-functionalized polymer chains in a good solvent. The results of this study may provide a good phys. background for developing reactive poly(PFPA) thin film platforms based on simple and quant. post-modification with amine-containing mols.

Polymer Journal (Tokyo, Japan) published new progress about Diffusion. 71195-85-2 belongs to class esters-buliding-blocks, and the molecular formula is C9H3F5O2, SDS of cas: 71195-85-2.

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

Addanki, Rupa Bai; Halder, Suvendu; Kancharla, Pavan K. published the artcile< TfO-···H-O-H Interaction-Assisted Generation of a Silicon Cation from Allylsilanes: Access to Phenylallyl Ferrier Glycosides from Glycals>, Category: esters-buliding-blocks, the main research area is organocatalyst diastereoselective Ferrier glycosylation glycal allylsilane hydrogen bond; crystal structure diastereoselective phenylallyl Ferrier glycoside allylsilane silicon cation.

We demonstrate here that the strained and bulky protonated 2,4,6-tri-tert-butylpyridine (TTBPy) triflate salt serves as a mild and efficient organocatalyst for the diastereoselective C-Ferrier glycosylation of various glycals. The criticality of the role of 1/2 H2O mol. trapped in the catalyst has been disclosed. The mechanism of action involves unique anionic triflate and H2O hydrogen bond interactions assisting the activation of allylsilanes that provides unprecedented access to diastereoselective phenylallyl Ferrier glycosides.

Organic Letters published new progress about Crystal structure. 4098-06-0 belongs to class esters-buliding-blocks, and the molecular formula is C12H16O7, Category: esters-buliding-blocks.

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

Spinks, Daniel; Smith, Victoria; Thompson, Stephen; Robinson, David A.; Luksch, Torsten; Smith, Alasdair; Torrie, Leah S.; McElroy, Stuart; Stojanovski, Laste; Norval, Suzanne; Collie, Iain T.; Hallyburton, Irene; Rao, Bhavya; Brand, Stephen; Brenk, Ruth; Frearson, Julie A.; Read, Kevin D.; Wyatt, Paul G.; Gilbert, Ian H. published the artcile< Development of Small-Molecule Trypanosoma brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode>, Synthetic Route of 112-63-0, the main research area is Trypanosoma myristoyltransferase inhibitor trypanosomiasis trypanosomicide; crystal structure; N-myristoyltransferase; Trypanosoma brucei; human African trypanosomiasis (HAT); medicinal chemistry; structure-based drug design.

The enzyme N-myristoyltransferase (NMT) from Trypanosoma brucei has been validated both chem. and biol. as a potential drug target for human African trypanosomiasis. The authors previously reported the development of some very potent compounds based around a pyrazole sulfonamide series, derived from a high-throughput screen. Herein the authors describe work around thiazolidinone and benzomorpholine scaffolds that were also identified in the screen. An x-ray crystal structure of the thiazolidinone hit in Leishmania major NMT showed the compound bound in the previously reported active site, utilizing a novel binding mode. This provides potential for further optimization. The benzomorpholinone was also found to bind in a similar region. Using an x-ray crystallog./structure-based design approach, the benzomorpholinone series was further optimized, increasing activity against T. brucei NMT by >1000-fold. A series of trypanocidal compounds were identified with suitable in vitro DMPK properties, including CNS exposure for further development. Further work is required to increase selectivity over the human NMT isoform and activity against T. brucei.

ChemMedChem published new progress about Crystal structure. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Synthetic Route of 112-63-0.

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

Wilk, Magdalena; Jarzembska, Katarzyna N.; Janczak, Jan; Hoffmann, Jozef; Videnova-Adrabinska, Veneta published the artcile< Synthesis, crystal structure and computational studies of 4-nitrobenzylphosphonic acid>, Name: (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is synthesis crystal structure nitrobenzylphosphonic acid IR Raman spectra.

4-Nitrobenzylphosphonic acid (1a) has been synthesized and structurally characterized by vibrational spectroscopy (IR and Raman) and single-crystal X-ray diffraction. Addnl., Hirshfeld surface anal. and computational methods have been used to compare the intermol. interactions in the crystal structures of 1a and its carboxylic analog, 4-nitrobenzylcarboxylic acid (4-NBCA). The crystal structure anal. of 1a has revealed that the acid mols. are extended into helical chains along the b axis using one of the hydrogen bonds established between phosphonic groups. The second (P)O-H···O(P) hydrogen bond cross-links the inversion-related chains to form a thick monolayer with phosphonic groups arranged inwards and aromatic rings outwards. The nitro groups serve to link the neighboring monolayers by weak C-H···O(N) hydrogen bonds. Computations have confirmed the great contribution of electrostatic interactions for the crystal lattice stability. The cohesive energy, computed for the crystal structure of 1a exceeds 200 kJ mol-1 in magnitude and is nearly twice as large as that of 4-NBCA. The calculated cohesive energy values have been further related to the results of thermal analyses.

Journal of Molecular Structure published new progress about Cohesive energy. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Name: (9Z,12Z)-Methyl octadeca-9,12-dienoate.

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