Tag: 100-200

FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation was written by Wood, Daniel J.;Lopez-Fernandez, J. Daniel;Knight, Leanne E.;Al-Khawaldeh, Islam;Gai, Conghao;Lin, Shengying;Martin, Mathew P.;Miller, Duncan C.;Cano, Celine;Endicott, Jane A.;Hardcastle, Ian R.;Noble, Martin E. M.;Waring, Michael J.. And the article was included in Journal of Medicinal Chemistry in 2019.Quality Control of (4-Bromopyridin-2-yl)methanol This article mentions the following:

Identifying ligand binding sites on proteins is a critical step in target-based drug discovery. Current approaches to this require resource-intensive screening of large libraries of lead-like or fragment mols. Here, we describe an efficient and effective exptl. approach to mapping interaction sites using a set of halogenated compounds expressing paired hydrogen-bonding motifs, termed FragLites. The FragLites identify productive drug-like interactions, which are identified sensitively and unambiguously by X-ray crystallog., exploiting the anomalous scattering of the halogen substituent. This mapping of protein interaction surfaces provides an assessment of druggability and can identify efficient start points for the de novo design of hit mols. incorporating the interacting motifs. The approach is illustrated by mapping cyclin-dependent kinase 2, which successfully identifies orthosteric and allosteric sites. The hits were rapidly elaborated to develop efficient lead-like mols. Hence, the approach provides a new method of identifying ligand sites, assessing tractability and discovering new leads. pharmacophore double. In the experiment, the researchers used many compounds, for example, (4-Bromopyridin-2-yl)methanol (cas: 131747-45-0Quality Control of (4-Bromopyridin-2-yl)methanol).

(4-Bromopyridin-2-yl)methanol (cas: 131747-45-0) belongs to pyridine derivatives. Pyridines are an important class of heterocycles and occur in polysubstituted forms in many naturally occurring biologically active compounds, drug molecules and chiral ligands. Reduced pyridines, namely tetrahydropyridines, dihydropyridines and piperidines, are found in numerous natural and synthetic compounds. The synthesis and reactivity of these compounds have often been driven by the fact many of these compounds have interesting and unique pharmacological properties. Quality Control of (4-Bromopyridin-2-yl)methanol

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Thermic reaction of thiopyridones was written by Krowicki, Krzysztof. And the article was included in Polish Journal of Chemistry in 1978.Formula: C11H9NO This article mentions the following:

4-Pyridinethione (I) was heated in refluxing decalin containing heptanal to give 90% R₂S (R = 4-pyridinyl). I was heated with 3-pyridinethiol, PhSH, and PhOH to give 3,4′-dipyridyl sulfide, RSPh, and ROPh; resp. 2-Pyridinethione underwent analogous transformations. In the experiment, the researchers used many compounds, for example, 2-Phenoxypyridine (cas: 4783-68-0Formula: C11H9NO).

2-Phenoxypyridine (cas: 4783-68-0) belongs to pyridine derivatives. Pyridine’s the lone pair does not contribute to the aromatic system but importantly influences the chemical properties of pyridine, as it easily supports bond formation via an electrophilic attack. Many analogues of pyridine are known where N is replaced by other heteroatoms . Substitution of one C–H in pyridine with a second N gives rise to the diazine heterocycles (C4H4N2), with the names pyridazine, pyrimidine, and pyrazine.Formula: C11H9NO

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Molecular orbital study of some aromatic N-oxide systems was written by Chadha, Rita. And the article was included in Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical in 1986.Recommanded Product: 3718-65-8 This article mentions the following:

The effect of substituents on the π-electronic charge distributions in a set of monosubstituted pyridine N-oxides has been analyzed by means of PPP calculations The electronic charge distribution in the ring has been used to predict the electrophilic and nucleophilic reactivities of these systems. The UV spectra of some N-oxide systems have also been calculated and compared with the exptl. ones. The π-electronic charges, bond orders and energies of MOs have been correlated with exptl. quantities such as the proton magnetic resonance chem. shifts, IR stretching frequencies and polarog. half-wave reduction potentials. The unrestricted-Hartree-Fock method of Amos and Snyder (1964) has been used to calculate the spin d. distributions in some N-oxide radical anions. Empirical relation between the spin densities and exptl. ESR hyperfine splitting constants have been derived. In the experiment, the researchers used many compounds, for example, 3,5-Dimethylpyridine 1-oxide (cas: 3718-65-8Recommanded Product: 3718-65-8).

3,5-Dimethylpyridine 1-oxide (cas: 3718-65-8) belongs to pyridine derivatives. Pyridine has a dipole moment and a weaker resonant stabilization than benzene (resonance energy 117 kJ·mol−1 in pyridine vs. 150 kJ·mol−1 in benzene). Pyridine groups exist in countless molecules, and their applications include catalysis, drug design, molecular recognition, and natural product synthesis.Recommanded Product: 3718-65-8

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Lewis Basic Salt-Promoted Organosilane Coupling Reactions with Aromatic Electrophiles was written by Reidl, Tyler W.;Bandar, Jeffrey S.. And the article was included in Journal of the American Chemical Society in 2021.HPLC of Formula: 3939-14-8 This article mentions the following:

Lewis basic salts promoted organotrimethylsilane coupling with (hetero)aryl nitriles, sulfones and chlorides as a new route to 1,1-diarylalkanes. This method combined the substrate modularity and selectivity characteristic of cross-coupling with the practicality of a base-promoted protocol. In addition, a Lewis base strategy enabled a complementary scope to existing methods, employed stable and easily prepared organosilanes and achieved selective arylation in the presence of acidic functional groups. The utility of this method was demonstrated by the synthesis of pharmaceutical analogs and its use in multicomponent reactions. In the experiment, the researchers used many compounds, for example, 2-Fluoroisonicotinonitrile (cas: 3939-14-8HPLC of Formula: 3939-14-8).

2-Fluoroisonicotinonitrile (cas: 3939-14-8) belongs to pyridine derivatives. The pyridine ring occurs in many important compounds, including agrochemicals, pharmaceuticals, and vitamins. One of the examples of pyridines is the well-known alkaloid lithoprimidine, which is an A3 adenosine receptor antagonist and N,N-dimethylaminopyridine (DMAP) analog, commonly used in organic synthesis.HPLC of Formula: 3939-14-8

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Electrochemical Intramolecular C-H Amination: Synthesis of Benzoxazoles and Benzothiazoles was written by Morofuji, Tatsuya;Shimizu, Akihiro;Yoshida, Jun-ichi. And the article was included in Chemistry – A European Journal in 2015.COA of Formula: C11H9NO This article mentions the following:

A new method for metal-free intramol. C-H amination has been developed. Electrochem. oxidation of 2-pyrimidyloxybenzenes and 2-pyrimidylthiobenzenes, which can be easily prepared from phenols and thiophenols, resp., followed by the treatment of the resulting pyrimidinium ions with piperidine gives 2-aminobenzoxazoles and 2-aminobenzothiazoles, resp. In the experiment, the researchers used many compounds, for example, 2-Phenoxypyridine (cas: 4783-68-0COA of Formula: C11H9NO).

2-Phenoxypyridine (cas: 4783-68-0) belongs to pyridine derivatives. Pyridines are an important class of heterocycles and occur in polysubstituted forms in many naturally occurring biologically active compounds, drug molecules and chiral ligands. Many analogues of pyridine are known where N is replaced by other heteroatoms . Substitution of one C–H in pyridine with a second N gives rise to the diazine heterocycles (C4H4N2), with the names pyridazine, pyrimidine, and pyrazine.COA of Formula: C11H9NO

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Synthesis and hypoglycemic activity of pyridylalcohols was written by Blank, Benjamin;DiTullio, Nicholas W.;Krog, Arnold J.;Saunders, Harry L.. And the article was included in Journal of Medicinal Chemistry in 1979.Application of 3718-65-8 This article mentions the following:

The title and related compounds I (R = H, Me, CH₂OH, etc.; R¹ = H, CO₂H, CH₂OH, Me, etc.; R² = H, CH₂OH, Me, etc.) were prepared and tested orally for hypoglycemic activity in 48-h fasted rats. In vitro studies were carried out on rat kidney cortex. 3-(3-Methyl-2-pyridyl)propionic acid [70580-10-8] showed the highest hypoglycemia 4 or 5 h after dosing, however it caused a concomitant increase of hepatic triglycerides and(or) death. 3-Methylpicolinic acid [4021-07-2] and 3-(3-methyl-2-pyridyl)lactic acid-HCl [70580-12-0] did not effect the glycemic levels, whereas 3-(3-methyl-2-pyridyl)-2-propenoic acid [70580-13-1] caused a slight rise in these levels. Structure-activity relations are discussed. In the experiment, the researchers used many compounds, for example, 3,5-Dimethylpyridine 1-oxide (cas: 3718-65-8Application of 3718-65-8).

3,5-Dimethylpyridine 1-oxide (cas: 3718-65-8) belongs to pyridine derivatives. Pyridines are an important class of heterocycles and occur in polysubstituted forms in many naturally occurring biologically active compounds, drug molecules and chiral ligands. Several pyridine derivatives play important roles in biological systems. While its biosynthesis is not fully understood, nicotinic acid (vitamin B3) occurs in some bacteria, fungi, and mammals.Application of 3718-65-8

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Scalable C-H Oxidation with Copper: Synthesis of Polyoxypregnanes was written by See, Yi Yang;Herrmann, Aaron T.;Aihara, Yoshinori;Baran, Phil S.. And the article was included in Journal of the American Chemical Society in 2015.Electric Literature of C7H6N2 This article mentions the following:

Steroids bearing C12 oxidations are widespread in nature, yet only one preparative chem. method addresses this challenge in a low-yielding and not fully understood fashion: Schoenecker’s Cu-mediated oxidation This work shines new light onto this powerful C-H oxidation method through mechanistic investigation, optimization, and wider application. Culminating in a scalable, rapid, high-yielding, and operationally simple protocol, this procedure is applied to the first synthesis of several parent polyoxypregnane natural products, representing a gateway to over 100 family members. In the experiment, the researchers used many compounds, for example, 4-Methylpicolinonitrile (cas: 1620-76-4Electric Literature of C7H6N2).

4-Methylpicolinonitrile (cas: 1620-76-4) belongs to pyridine derivatives. Pyridine has a conjugated system of six π electrons that are delocalized over the ring. The molecule is planar and, thus, follows the Hückel criteria for aromatic systems. Pyridine, its benzo and pyridine-based compounds play diverse roles in organic chemistry. Pyridine-based materials are valued for their optical and physical properties as well as their medical potential. Electric Literature of C7H6N2

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

A facile approach to synthesize NH-3-aryloxindoles at room temperature by Rh(III)-catalyzed C-H activation was written by Yang, Ning-Hong;Ding, Hao-Sheng;Zheng, Yang;Yang, Zhong-Zhen;Guan, Mei;Wu, Yong. And the article was included in Catalysis Communications in 2020.Synthetic Route of C12H11N This article mentions the following:

The Rh(III)-catalyzed directed C-H activation/carbenoid coupling reactions for the synthesis of NH-3-aryloxindoles, e.g., I, is described. This mild, highly efficient and time-economical coupling reaction displays excellent functional group compatibility and regioselectivity. This methodol. provided the straightforward way for the synthesis of NH-3-aryloxindoles, which might be of considerable bioactivities. In the experiment, the researchers used many compounds, for example, 2-(m-Tolyl)pyridine (cas: 4373-61-9Synthetic Route of C12H11N).

2-(m-Tolyl)pyridine (cas: 4373-61-9) belongs to pyridine derivatives. Pyridine’s the lone pair does not contribute to the aromatic system but importantly influences the chemical properties of pyridine, as it easily supports bond formation via an electrophilic attack. Several pyridine derivatives play important roles in biological systems. While its biosynthesis is not fully understood, nicotinic acid (vitamin B3) occurs in some bacteria, fungi, and mammals.Synthetic Route of C12H11N

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Condensation of 2-pyridylmethyllithium nucleophiles and pyridine electrophiles as a convenient synthetic route to polydentate chelating N-donor ligands was written by Vedernikov, N.;Miftakhov, R.;Borisoglebski, S. V.;Caulton, K. G.;Solomonov, B. N.. And the article was included in Chemistry of Heterocyclic Compounds (New York, NY, United States)(Translation of Khimiya Geterotsiklicheskikh Soedinenii) in 2002.Related Products of 644-98-4 This article mentions the following:

Condensation of 2-pyridylmethyllithium or (6-methyl-2-pyridyl)methyllithium nucleophiles and pyridine, 2-picoline, or 4-tert-butylpyridine as electrophiles leads to new polydentate N-donor ligands, methyl-, tert-butyl-substituted tripyridinedimethanes, or to tripyridinedimethane itself, in good or high yields. Depending on the reagent ratio, solvent used, and reaction conditions, the corresponding intermediate dipyridinemethanes can be minor byproduct or major products of the condensation. In contrast to 2-pyridylmethyllithium, lithiated 2-isopropylpyridine does not react with pyridine electrophiles. Vice versa, nucleophilic substitution at the C(2)-pyridine carbon of 2,2-bis(2-pyridyl)propane with 2-pyridylmethyllithium takes place to produce products of condensation of 2-isopropylpyridine and dipyridylmethyllithium. DFT calculations of the Gibbs free energies of reactions combined with pK_a values of the CH-acids involved help to explain the reactivity observed In the experiment, the researchers used many compounds, for example, 2-Isopropylpyridine (cas: 644-98-4Related Products of 644-98-4).

2-Isopropylpyridine (cas: 644-98-4) belongs to pyridine derivatives. Pyridine is diamagnetic and has a diamagnetic susceptibility of −48.7 × 10−6 cm3·mol−1.The molecular electric dipole moment is 2.2 debyes. The standard enthalpy of formation is 100.2 kJ·mol−1 in the liquid phase and 140.4 kJ·mol−1 in the gas phase. Pyridine derivatives are also useful as small-molecule α-helix mimetics that inhibit protein-protein interactions, as well as functionally selective GABA ligands.Related Products of 644-98-4

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Palladium Supported on Mesoporous Silica/Graphene Nanohybrid as a Highly Efficient and Reusable Heterogeneous Catalyst for C-H Functionalization was written by Dabiri, Minoo;Alavioon, Seyed Iman;Movahed, Siyavash Kazemi. And the article was included in ChemistrySelect in 2018.Recommanded Product: 3718-65-8 This article mentions the following:

Mesoporous silica/graphene (KIT-6/G) with pendent 3-mercaptopropyl groups has been prepared by condensation of surface silanols and (3-mercaptopropyl)trimethoxysilane (MPTMS). Treatment of the mercaptopropylated with Pd(CH₃CN)₂Cl₂ gave a heterogeneous Pd-catalyst (Pd@KIT-6/G-SH). The catalytic activity of the catalyst was investigated in two types of C-H functionalized for the synthesis of 2-cyanoacetanilide and 2-arylpyridine 1-oxide derivatives via C-H activation. Addnl., for the study of the effect of thiol ligand, the Pd@KIT-6/G was prepared from the treatment of Pd(CH₃CN)₂Cl₂ with KIT-6/G. The catalyst has been successfully recovered and reused without loss of activity over seven cycles of reactions. In the experiment, the researchers used many compounds, for example, 3,5-Dimethylpyridine 1-oxide (cas: 3718-65-8Recommanded Product: 3718-65-8).

3,5-Dimethylpyridine 1-oxide (cas: 3718-65-8) belongs to pyridine derivatives. Pyridine’s the lone pair does not contribute to the aromatic system but importantly influences the chemical properties of pyridine, as it easily supports bond formation via an electrophilic attack. Pyridine, its benzo and pyridine-based compounds play diverse roles in organic chemistry. Pyridine-based materials are valued for their optical and physical properties as well as their medical potential. Recommanded Product: 3718-65-8

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem