Day: January 6, 2023

4-Aryl-1-oxa-4,9-diazaspiro[5.5]undecane derivatives as dual μ-opioid receptor agonists and σ₁ receptor antagonists for the treatment of pain was written by Garcia, Monica;Virgili, Marina;Alonso, Monica;Alegret, Carles;Fernandez, Begona;Port, Adriana;Pascual, Rosalia;Monroy, Xavier;Vidal-Torres, Alba;Serafini, Maria-Teresa;Vela, Jose Miguel;Almansa, Carmen. And the article was included in Journal of Medicinal Chemistry in 2020.HPLC of Formula: 72996-65-7 This article mentions the following:

The synthesis and pharmacol. activity of a new series of 1-oxa-4,9-diazaspiro[5.5]undecane derivatives as potent dual ligands for the sigma-1 receptor (σ₁R) and the μ-opioid receptor (MOR) are reported. The different positions of the central scaffold, designed using a merging strategy of both targets pharmacophores, were explored using a versatile synthetic approach. Phenethyl derivatives in position 9, substituted pyridyl moieties in position 4 and small alkyl groups in position 2 provided the best profiles. One of the best compounds, I, showed a balanced dual profile (i.e. MOR agonism and sigma antagonism) and potent analgesic activity, comparable to the MOR agonist oxycodone in the paw pressure test in mice. Contrary to oxycodone, as expected from the addition of σ₁R antagonism, I showed local, peripheral activity in this test, which was reversed by the σ₁R agonist PRE-084. At equianalgesic doses, I showed less constipation than oxycodone, providing evidence that dual MOR agonism and σ₁R antagonism may be a useful strategy for obtaining potent and safer analgesics. In the experiment, the researchers used many compounds, for example, 2-(2-Bromoethyl)pyridine hydrobromide (cas: 72996-65-7HPLC of Formula: 72996-65-7).

2-(2-Bromoethyl)pyridine hydrobromide (cas: 72996-65-7) 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. HPLC of Formula: 72996-65-7

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Kinetic study on pyridinolysis of aryl benzenesulfonates: factors governing regioselectivity and reaction mechanism was written by Um, Ik-Hwan;Jung, Yoon Jae;Dust, Julian M.. And the article was included in Canadian Journal of Chemistry in 2022.Safety of Pyridin-4-ol This article mentions the following:

A kinetic study is reported for reactions of 2,4-dinitrophenyl X-substituted-benzenesulfonates (1a-1f) and Y-substituted-Ph benzenesulfonates (2a-2f) with Z-substituted-pyridines. The reactions proceed through S-O and C-O bond scissions competitively. The Yukawa-Tsuno plot for the reactions of 1a-1f with 4-oxypyridine (S-O bond fission) exhibits an excellent linearity. The Bronsted-type plot for the reactions of 2,4-dinitrophenyl benzenesulfonate (1d) with pyridines (S-O bond fission) is also linear with β_nuc = 0.62. The Bronsted-type plot for the reactions of 2a-2f with 4-oxypyridines (S-O bond fission) is linear with β_lg = -1.17. Thus, the reactions have been concluded to proceed through a concerted mechanism, in which leaving-group expulsion is significantly more advanced than bond formation between the electrophilic center and nucleophile at the transition state. The Hammett plot for the reactions of 1a-1f with 4-oxypyridine (C-O bond fission) exhibits scattered points with ρ_X = 0.98. The Bronsted-type plot for the reactions of 1d with Z-substituted-pyridines (C-O bond fission) results in an excellent linear correlation with β_nuc = 0.38. Thus, the reactions (C-O bond fission) have been concluded to proceed through a stepwise mechanism with a Meisenheimer complex, in which expulsion of the leaving group occurs after the rate-determining step. Factors governing regioselectivity and reaction mechanism are discussed. In the experiment, the researchers used many compounds, for example, Pyridin-4-ol (cas: 626-64-2Safety of Pyridin-4-ol).

Pyridin-4-ol (cas: 626-64-2) 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.Safety of Pyridin-4-ol

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Novel Cu^II, Co^II and Pb^II supramolecular networks of pyridine-2,6-dicarboxylate (pydc) in cooperation with a bent dipyridyl spacer via coordinative, hydrogen-bonding and aromatic stacking interactions was written by Du, Miao;Cai, Hua;Zhao, Xiao-Jun. And the article was included in Inorganica Chimica Acta in 2006.HPLC of Formula: 15420-02-7 This article mentions the following:

Reaction of M(OAc)₂ (M^II = Cu^II for 1, Co^II for 2, and Pb^II for 3) with pyridine-2,6-dicarboxylic acid (H₂pydc) in presence of a dipyridyl spacer, 2,5-bis(4-pyridyl)-1,3,4-oxadiazole (bpo), affords three novel metal-organic supramol. networks, [Cu₂(bpo)(pydc)₂(H₂O)₃]·2.75H₂O (1), [Co(bpo)(pydc)(H₂O)₂]·(H₂O) (2) and [Pb(pydc)]_n (3), which were structurally determined by single-crystal x-ray diffraction. The dimeric Cu-pydc coordination framework bridged by a bpo spacer in 1 is hydrogen-bonded to four others to result in a two-dimensional (2-D) sheet array. The neutral monomeric mols. in 2 have an ordered 3-dimensional stacking stabilized via hydrogen bonds and significant π-π interactions in the lattice, possessing large porous channels with the inclusion of guest solvates. In coordination polymer 3, the Pb^II ion takes the unusual distorted capped trigonal prismatic geometry (PbNO₆) and each pydc dianion binds to four Pb^II centers to form a 2-dimensional infinite network. The thermal stabilities of these complexes also were studied. In the experiment, the researchers used many compounds, for example, 2,5-Di(pyridin-4-yl)-1,3,4-oxadiazole (cas: 15420-02-7HPLC of Formula: 15420-02-7).

2,5-Di(pyridin-4-yl)-1,3,4-oxadiazole (cas: 15420-02-7) 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). 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.HPLC of Formula: 15420-02-7

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Hybrid ceramic beads synthesized from natural minerals and titanium dioxide for cleaning wastewater was written by Sata, Akiyoshi;Hirose, Masanao;Kurawaki, Junichi;Kusumoto, Yoshifumi;Hayakawa, Katumitu. And the article was included in Research Journal of Chemistry and Environment in 2006.Category: pyridine-derivatives This article mentions the following:

Porous hybrid ceramic beads were synthesized by burning at 1090°C in a reducing atm. They consisted of the natural mineral graphite silica (GS), the pyroclastic deposit “shirasu” and titanium dioxide. The beads bleached aqueous solutions of the dyes rhodamine B, acridine orange, methyl orange and methylene blue and degraded the surfactant dodecylpyridinium bromide and humic acid. The rate of dye decolorization was monitored using absorption spectra under UV irradiation and in the dark. The performance of repeatedly reused ceramic beads was comparable to that of new ceramic beads for decolorizing the dye solutions The rates for ceramic beads with different components and structures were compared. The effects of anatase titanium oxide on the ceramic surface and UV irradiation were not clear. The ceramic beads performed well when used to decolorize cattle urine pretreated with microorganisms. In the experiment, the researchers used many compounds, for example, 1-Dodecylpyridin-1-ium bromide (cas: 104-73-4Category: pyridine-derivatives).

1-Dodecylpyridin-1-ium bromide (cas: 104-73-4) 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. 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.Category: pyridine-derivatives

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Development and characterization of a fully human antibody targeting SCF/c-kit signaling was written by Kim, Jin-Ock;Kim, Ha-Neul;Kim, Kwang-Hyeok;Baek, Eun Ji;Park, Jeong-Yang;Ha, Kyungsoo;Heo, Deok Rim;Seo, Min-Duk;Park, Sang Gyu. And the article was included in International Journal of Biological Macromolecules in 2020.Reference of 104-73-4 This article mentions the following:

CD117/c-kit, a tyrosine kinase receptor, plays a critical role in hematopoiesis, pigmentation, and fertility. The overexpression and activation of c-kit are thought to promote tumor growth and have been reported in various cancers, including leukemia, glioblastoma and mastocytosis. To disrupt the SCF/c-kit signaling axis in cancer, we generated a c-kit antagonist human antibody (NN2101) that binds to domain 2/3 of c-kit. In addition, the examination of binding affinity using surface plasmon resonance (SPR) assay showed that NN2101 can bind to c-kit of monkeys (K_D = 2.92 x 10^-10 M), rats (K_D = 1.68 x 10^-6 M), mice (K_D = 11.5 x 10^-9 M), and humans (K_D = 2.83 x 10^-12 M). We showed that NN2101 does not cause antibody-dependent cell-mediated cytotoxicity and complement-dependent cytotoxicity. The immunogenicity of NN2101 was similar to that of bevacizumab. Furthermore, the crystal structure of NN2101 Fab was determined and the structure of NN2101 Fab:c-kit complex was modeled. Structural information, as well as mutagenesis results, revealed that NN2101 can bind to the SCF-binding regions of c-kit. Collectively, we generated a c-kit neutralizing human antibody (NN2101) for the treatment of erythroleukemia and characterized its biophys. properties. NN2101 can potentially be used as a therapeutic antibody to treat different cancers. In the experiment, the researchers used many compounds, for example, 1-Dodecylpyridin-1-ium bromide (cas: 104-73-4Reference of 104-73-4).

1-Dodecylpyridin-1-ium bromide (cas: 104-73-4) 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. Reference of 104-73-4

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

QSPR with extended topochemical atom (ETA) indices, 3: Modeling of critical micelle concentration of cationic surfactants was written by Roy, Kunal;Kabir, Humayun. And the article was included in Chemical Engineering Science in 2012.Category: pyridine-derivatives This article mentions the following:

The ability of surfactant mols. to facilitate solubilization of essential chem. entities accounts for their wide application in the pharmaceutical industry. The solubilization ability begins at concentrations exceeding the critical micelle concentration (CMC) which in turn is influenced by the mol. structure of the surfactants. Here, attempts have been made to explore the essential mol. fragments determining CMC of cationic surfactants using in silico technique. Different classes of descriptors (ETA and non-ETA) were correlated with the CMC data of a series of cationic surfactants to develop predictive models. Models were developed using genetic function approximation technique and were extensively validated employing different validation statistics. Comparative anal. was performed between the best model developed using the ETA descriptors and that obtained with the non-ETA variables. The results revealed that the external predictive potential of the ETA model was superior to the non-ETA model. The results also indicated that the ETA model could efficiently determine the CMC profile of the untested mols. Finally, the two classes of descriptors were combined and the QSPR model thus obtained exhibited improved external predictive potential. The ETA descriptors implicated the importance of mol. size and their degree of unsaturation while the non-ETA descriptors signified impact of the bond order and the number of fragments bearing hydrogen atoms attached to carbon atoms with variable hybridization. Thus, addition of ETA descriptors improved the model quality extensively identifying essential mol. fragments contributing to their CMC profile and can be comprehensively utilized for property prediction of new cationic surfactants. In the experiment, the researchers used many compounds, for example, 1-Dodecylpyridin-1-ium bromide (cas: 104-73-4Category: pyridine-derivatives).

1-Dodecylpyridin-1-ium bromide (cas: 104-73-4) 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, 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. Category: pyridine-derivatives

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Discovery of IACS-9439, a Potent, Exquisitely Selective, and Orally Bioavailable Inhibitor of CSF1R was written by Czako, Barbara;Marszalek, Joseph. R.;Burke, Jason P.;Mandal, Pijus;Leonard, Paul G.;Cross, Jason B.;Mseeh, Faika;Jiang, Yongying;Chang, Edward Q.;Suzuki, Erika;Kovacs, Jeffrey J.;Feng, Ningping;Gera, Sonal;Harris, Angela L.;Liu, Zhen;Mullinax, Robert A.;Pang, Jihai;Parker, Connor A.;Spencer, Nakia D.;Yu, Simon S.;Wu, Qi;Tremblay, Martin R.;Mikule, Keith;Wilcoxen, Keith;Heffernan, Timothy P.;Draetta, Giulio F.;Jones, Philip. And the article was included in Journal of Medicinal Chemistry in 2020.Application of 626-64-2 This article mentions the following:

Tumor-associated macrophages (TAMs) have a significant presence in the tumor stroma across multiple human malignancies and are believed to be beneficial to tumor growth. Targeting CSF1R has been proposed as a potential therapy to reduce TAMs, especially the protumor, immune-suppressive M2 TAMs. Addnl., the high expression of CSF1R on tumor cells has been associated with poor survival in certain cancers, suggesting tumor dependency and therefore a potential therapeutic target. The CSF1-CSF1R signaling pathway modulates the production, differentiation, and function of TAMs; however, the discovery of selective CSF1R inhibitors devoid of type III kinase activity has proven to be challenging. We discovered a potent, highly selective, and orally bioavailable CSF1R inhibitor, IACS-9439 (I). Treatment with I led to a dose-dependent reduction in macrophages, promoted macrophage polarization toward the M1 phenotype, and led to tumor growth inhibition in MC38 and PANC02 syngeneic tumor models. In the experiment, the researchers used many compounds, for example, Pyridin-4-ol (cas: 626-64-2Application of 626-64-2).

Pyridin-4-ol (cas: 626-64-2) 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.Application of 626-64-2

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Interactions of ionic liquids with polysaccharides – 7: Thermal stability of cellulose in ionic liquids and N-methylmorpholine-N-oxide was written by Dorn, Susann;Wendler, Frank;Meister, Frank;Heinze, Thomas. And the article was included in Macromolecular Materials and Engineering in 2008.Name: 1-Butyl-3-methylpyridinium Chloride This article mentions the following:

The thermal behavior of cellulose dissolved in ionic liquids (IL) was studied and compared N-methylmorpholine-N-oxide (NMMO) solutions The cellulose solutions were characterized by reaction calorimetry and UV-visible spectroscopy. Generation of chromophoric substances in cellulose/IL solutions is minimized heating at >100° for longer time periods. Dynamic calorimetric investigations revealed thermal activity at >180° with 1-ethyl-3-methylimidazolium acetate and at >200° with 1-butyl-3-methylimidazolium chloride and five other IL. Moreover, even in the case of modified cellulose/IL solutions, e.g., activated charcoal, only a slight decline of onset temperatures was registered compared to modified cellulose/NMMO solutions In the experiment, the researchers used many compounds, for example, 1-Butyl-3-methylpyridinium Chloride (cas: 125652-55-3Name: 1-Butyl-3-methylpyridinium Chloride).

1-Butyl-3-methylpyridinium Chloride (cas: 125652-55-3) 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.Name: 1-Butyl-3-methylpyridinium Chloride

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Preliminary evaluation of some quaternary ammonium salts as phytoxic agents was written by Schlesinger, Arthur H.;Mowry, David T.. And the article was included in Journal of Agricultural and Food Chemistry in 1959.Safety of 1-(Cyanomethyl)pyridin-1-ium chloride This article mentions the following:

Some 60 quaternary ammonium salts RR₁R₂R₃NX were prepared by standard chem. methods. Many of these salts exhibited considerable phytotoxicity in seed-germination tests. In a series of 1-substituted pyridinium bromides, maximum phytotoxicity was noticed when R was C₁₂ to C₁₄. Other active types of similar compounds are also mentioned. Lack of selectivity towards mono- or dicotyledeuous species is evident from these examples. In the experiment, the researchers used many compounds, for example, 1-(Cyanomethyl)pyridin-1-ium chloride (cas: 17281-59-3Safety of 1-(Cyanomethyl)pyridin-1-ium chloride).

1-(Cyanomethyl)pyridin-1-ium chloride (cas: 17281-59-3) 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.Safety of 1-(Cyanomethyl)pyridin-1-ium chloride

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

On the calculation of ¹⁵N chemical shifts using linear regression formulae. A performance comparison of different methods was written by Franca, Carlos A.;Pis Diez, Reinaldo;Jubert, Alicia H.. And the article was included in Journal of Molecular Structure: THEOCHEM in 2008.Computed Properties of C8H11N This article mentions the following:

The calculation of NMR chem. shifts using linear regression formulas is revisited ¹⁵N chem. shifts are considered as a test case. Mean unsigned errors of 4.8, 5.4 and 7.6 ppm are found for the B3LYP/6-31G(d)//B3LYP/6-31G(d), B3LYP/6-311+G(2d,p)//B3LYP/6-31G(d) and HF/6-31G(d)//B3LYP/6-31G(d) levels of theory, resp., which are much more accurate than chem. shifts calculated by subtracting theor. magnetic isotropic shieldings from the reference nitromethane. Also, the economical HF/6-31G(d)//B3LYP/6-31G(d) method is ∼15 times faster than the rather expensive B3LYP/6-311+G(2d,p)//B3LYP/6-31G(d) level of theory but only 2.5 times faster than B3LYP/6-31G(d)//B3LYP/6-31G(d). The authors’ results indicate that the B3LYP/6-31G(d)//B3LYP/6-31G(d) level of theory constitutes an adequate compromise between accuracy and computational cost for ¹⁵N chem. shifts calculation using a linear regression formula. In the experiment, the researchers used many compounds, for example, 2-Isopropylpyridine (cas: 644-98-4Computed Properties of C8H11N).

2-Isopropylpyridine (cas: 644-98-4) 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. 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. Computed Properties of C8H11N

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem