Month: November 2022

Hylsova, Michaela published the artcileExplicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines, Product Details of C11H11IO3, the main research area is pyrazolo pyrimidine derivative preparation CDK2 inhibitor structure solvent; ATP-competitive type I inhibitors; Cyclin-dependent kinase 2; Molecular dynamics; Protein-ligand binding; Pyrazolo[1,5-a]pyrimidine; Quantum mechanical scoring; Water thermodynamics; X-ray crystal structure.

We present comprehensive testing of solvent representation in quantum mechanics (QM)-based scoring of protein-ligand affinities. To this aim, we prepared 21 new inhibitors of cyclin-dependent kinase 2 (CDK2) with the pyrazolo[1,5-a]pyrimidine core, whose activities spanned three orders of magnitude. The crystal structure of a potent inhibitor bound to the active CDK2/cyclin A complex revealed that the biphenyl substituent at position 5 of the pyrazolo[1,5-a]pyrimidine scaffold was located in a previously unexplored pocket and that six water mols. resided in the active site. Using mol. dynamics, protein-ligand interactions and active-site water H-bond networks as well as thermodn. were probed. Thereafter, all the inhibitors were scored by the QM approach utilizing the COSMO implicit solvent model. Such a standard treatment failed to produce a correlation with the experiment (R2 = 0.49). However, the addition of the active-site waters resulted in significant improvement (R2 = 0.68). The activities of the compounds could thus be interpreted by taking into account their specific noncovalent interactions with CDK2 and the active-site waters. In summary, using a combination of several exptl. and theor. approaches we demonstrate that the inclusion of explicit solvent effects enhance QM/COSMO scoring to produce a reliable structure-activity relationship with phys. insights. More generally, this approach is envisioned to contribute to increased accuracy of the computational design of novel inhibitors.

European Journal of Medicinal Chemistry published new progress about Crystal structure. 63131-30-6 belongs to class iodides-buliding-blocks, name is Ethyl 3-(4-iodophenyl)-3-oxopropanoate, and the molecular formula is C11H11IO3, Product Details of C11H11IO3.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Li, Yan published the artcileLigand-Controlled Cobalt-Catalyzed Regiodivergent Alkyne Hydroalkylation, Category: iodides-buliding-blocks, the main research area is alkyne haloalkane cobalt catalyst regioselective hydroalkylation; alkene preparation.

Herein, a ligand-controlled cobalt-catalyzed regiodivergent alkyne hydroalkylation was reported. The sensible selection of bisoxazoline and pyridine-oxazoline ligands led to reliable and predictable protocols that provided (E)-1,2-disubstituted and 1,1-disubstituted alkenes with high E/Z stereoselectivity and regioisomeric ratio starting from identical terminal alkyne and alkyl halide substrates and produced trisubstituted alkenes in the case of internal alkynes. This method exhibited a broad scope for terminal and internal alkynes with a wide range of activated and unactivated alkyl halides and shows excellent functional group compatibility.

Journal of the American Chemical Society published new progress about Addition reaction. 939759-26-9 belongs to class iodides-buliding-blocks, name is Benzyl 3-iodoazetidine-1-carboxylate, and the molecular formula is C11H12INO2, Category: iodides-buliding-blocks.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Borkar, Vitthal T. published the artcileA novel ternary approach to quantitatively assess the reactivity of nitroaniline regioisomers by investigation of rapid iodination kinetics using hydrodynamic voltammetry, reduction propensities from polarography, and binding affinities from molecular docking simulations, Synthetic Route of 105752-04-3, the main research area is nitroaniline regioisomer iodination reaction mechanism kinetic study mol docking.

A novel ternary approach to assess the reactivity of nitroaniline regioisomers on a quant. scaffold has been manifested on the basis of three complementary tenets: kinetics, polarog., and mol. docking. Data from investigation of rapid iodination kinetics of nitroaniline regioisomers by hydrodynamic voltammetry in aqueous medium, reduction propensities of these regioisomers from polarog., and their binding affinities with hypoxanthine-guanine phophoribosyltransferase (HPRT1) from mol. docking simulations lead to inferences regarding their reactivity that agree in entirety. The exptl. determined magnitudes of the specific reaction rates, energies of activation, collision frequencies, entropies of activation from kinetic studies, and reduction propensities of nitroaniline regioisomers from polarograms when complemented with in silico binding energies of these regioisomer ligands with the receptor enzyme, assess their relative reactivities in unison on a quant. scaffold. This novel ternary approach unambiguously assesses the reactivity of the regioisomers of nitroaniline as 4-nitroaniline > 2-nitroaniline > 3-nitroaniline.

International Journal of Chemical Kinetics published new progress about Activation energy. 105752-04-3 belongs to class iodides-buliding-blocks, name is 4-Iodo-3-nitroaniline, and the molecular formula is C6H5IN2O2, Synthetic Route of 105752-04-3.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Bhat, Prasanna V. published the artcileEfficient and Scalable Process for Synthesis of 5-Nitro-7-azaindole, Computed Properties of 25391-56-4, the main research area is nitroazaindole preparation scalable process; nitrotrimethylsilanylethynylpyridinylamine preparation cycloisomerization; nitropyridinamine iodination Sonogashira reaction.

A simple and straightforward methodol. for the synthesis of 5-nitro-7-azaindole I has been developed using metal-free cycloisomerization of 5-nitro-3-trimethylsilanylethynyl-pyridin-2-ylamine. Large-scale applicability of this newly developed method was successfully demonstrated on multikilogram scale to obtain I in consistent yield and purity.

Organic Process Research & Development published new progress about Cycloisomerization. 25391-56-4 belongs to class iodides-buliding-blocks, name is 3-Iodo-5-nitropyridin-2-amine, and the molecular formula is C5H4IN3O2, Computed Properties of 25391-56-4.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Wei, Wen-Ting published the artcileRoom-Temperature, Water-Promoted, Radical-Coupling Reactions of Phenols with tert-Butyl Nitrite, Related Products of iodides-buliding-blocks, the main research area is room temperature radical cross coupling phenol tert butyl nitrite; ortho nitrated phenol preparation carbon water promoted cross coupling.

A radical-radical cross-coupling reaction of phenols with tert-Bu nitrite has been developed with the use of water as an additive. This method allows the construction of C-N bonds under an air atm. at room temperature, providing the ortho-nitrated phenol derivative in moderate to good yields.

Synlett published new progress about C-N bond formation. 21784-73-6 belongs to class iodides-buliding-blocks, name is 4-Iodo-2-nitrophenol, and the molecular formula is C6H4INO3, Related Products of iodides-buliding-blocks.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Ershad Halim, Md. published the artcileSynthesis of bromo- and iodo-substituted pyromellitic diimide-based [2+2]- and [3+3]macrocycles, and their absorption spectra and electrochemical and inclusion properties, Computed Properties of 2100-25-6, the main research area is pyromellitic diimide macrocycle absorption spectra electrochem inclusion.

New pyromellitic diimide-based tetrabromo[2+2]macrocycle ([2+2]MC) 2, tribromo- and hexabromo[3+3]MCs 3a and 3b, and triiodo[3+3]MC 3c were synthesized as structural units of covalently bound nanotubes, and their absorption spectra and redox properties, and inclusion phenomena of the [2+2]MC 2 were reported. Tetrabromo[2+2]MC 2 forms a 1:1 inclusion complex with toluene, whose structure was revealed by x-ray structural anal.

Tetrahedron Letters published new progress about Absorption spectra. 2100-25-6 belongs to class iodides-buliding-blocks, name is 3-Iodo-1,2,4,5-tetramethylbenzene, and the molecular formula is C10H13I, Computed Properties of 2100-25-6.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Wu, Qiuyue published the artcileSulfur-controlled and rhodium-catalyzed formal (3 + 3) transannulation of thioacyl carbenes with alk-2-enals and mechanistic insights, Product Details of C11H11IO3, the main research area is dihydrothiopyranone preparation; thiadiazole alkenal preparation denitrogenative transannulation rhodium catalyst.

A rhodium-catalyzed denitrogenative formal (3+3) transannulation of 1,2,3-thiadiazoles I (Ar = Ph, 2H-1,3-benzodioxol-5-yl, furan-2-yl, etc.) with alk-2-enals R3C(R2)=C(R1)CHO [R1 = H, Me; R2 = H, Me, 4-methoxyphenyl, cyclohexyl, etc.; R3 = H, Me,4-methylpent-3-en-1-yl; R2R3 = -(CH2)4-, -(CH2)6-, -(CH2)12-, etc.] is achieved, producing 2,3-dihydrothiopyran-4-ones II in moderate to excellent yields. An inverse KIE of 0.49 is obtained, suggesting the reversibility of the oxidative addition of thioacyl Rh(I) carbenes to alk-2-enals. The late-stage structural modifications of steroid compounds III are realized. Moreover, this study shows that thioacyl carbenes have different reactivities to those of α-oxo and α-imino carbenes, and highlight the importance of heteroatoms in deciding the reactivities of heterovinyl carbenes.

Organic & Biomolecular Chemistry published new progress about Cyclization ((3+3)). 63131-30-6 belongs to class iodides-buliding-blocks, name is Ethyl 3-(4-iodophenyl)-3-oxopropanoate, and the molecular formula is C11H11IO3, Product Details of C11H11IO3.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Christiansen, Elisabeth published the artcileIdentification of a Potent and Selective Free Fatty Acid Receptor 1 (FFA1/GPR40) Agonist with Favorable Physicochemical and in Vitro ADME Properties, Related Products of iodides-buliding-blocks, the main research area is FFA1 GPR40 receptor preparation structure ADME diabetes.

The free fatty acid receptor 1 (FFA1, also known as GPR40) enhances glucose-stimulated insulin secretion from pancreatic β-cells and is recognized as an interesting new target for treatment of type 2 diabetes. Several series of selective FFA1 agonists are already known. Most of these are derived from free fatty acids (FFAs) or glitazones and are relatively lipophilic. Aiming for the development of potent, selective, and less lipophilic FFA1 agonists, the terminal Ph of a known compound series was replaced by nitrogen containing heterocycles. This resulted in the identification of 37, a selective FFA1 agonist with potent activity on recombinant human FFA1 receptors and on the rat insulinoma cell line INS-1E, optimal lipophilicity, and excellent in vitro permeability and metabolic stability.

Journal of Medicinal Chemistry published new progress about Antidiabetic agents. 153034-78-7 belongs to class iodides-buliding-blocks, name is 2-Fluoro-3-iodo-5-methylpyridine, and the molecular formula is C6H5FIN, Related Products of iodides-buliding-blocks.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Ludwig, Jacob R. published the artcileIron(III)-catalysed carbonyl-olefin metathesis, COA of Formula: C11H11IO3, the main research area is cycloalkane preparation iron catalyzed carbonyl olefin metathesis.

The olefin metathesis reaction of two unsaturated substrates is one of the most powerful carbon-carbon-bond-forming reactions in organic chem. Specifically, the catalytic olefin metathesis reaction has led to profound developments in the synthesis of mols. relevant to the petroleum, materials, agricultural and pharmaceutical industries. These reactions are characterized by their use of discrete metal alkylidene catalysts that operate via a well-established mechanism. While the corresponding carbonyl-olefin metathesis reaction can also be used to construct carbon-carbon bonds, currently available methods are scarce and severely hampered by either harsh reaction conditions or the required use of stoichiometric transition metals as reagents. To date, no general protocol for catalytic carbonyl-olefin metathesis has been reported. Here we demonstrate a catalytic carbonyl-olefin ring-closing metathesis reaction that uses iron, an Earth-abundant and environmentally benign transition metal, as a catalyst. This transformation accommodates a variety of substrates and is distinguished by its operational simplicity, mild reaction conditions, high functional-group tolerance, and amenability to gram-scale synthesis. We anticipate that these characteristics, coupled with the efficiency of this reaction, will allow for further advances in areas that have historically been enhanced by olefin metathesis.

Nature (London, United Kingdom) published new progress about Activation enthalpy. 63131-30-6 belongs to class iodides-buliding-blocks, name is Ethyl 3-(4-iodophenyl)-3-oxopropanoate, and the molecular formula is C11H11IO3, COA of Formula: C11H11IO3.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com