Category: 598-50-5

Egorov, Gennadiy I. published the artcileVolumetric properties (water + 1,3-dimethylurea) mixture over the temperature range from 274.15 to 333.15 K at the ambient pressure – comparison with other methyl substituted analogues, Product Details of C2H6N2O, the main research area is methyl water dimethylurea mixture temperature ambient pressure.

Measurements of the binary mixture {water (1) + 1,3-dimethylurea (2)} d. within the temperature range of 274.15 to 333.15 K were performed within a wide range of compositions at the atm. pressure by using the d. gauge with a U-shaped vibrating tube. There are calculated apparent and partial molar volumes of water and 1,3-dimethylurea (1,3-DMU) in the mixture, limiting (standard) partial molar volumes of 1,3-DMU in water, molar isobaric thermal expansion of the mixture and molar isobaric thermal expansion of 1,3-DMU at infinite dilution It is shown that concentration dependences of partial molar volumes of the water and 1,3-DMU are characterized by the presence of extremums thus revealing manifestation of hydrophobic nature of the 1,3-dimethylurea mol. Limiting partial molar volumes of 1,3-DMU increase with the increase of the temperature Increasing both the temperature and the concentration of 1,3-DMU lids to the increasing of the molar isobaric expansion of the mixture The obtained results are discussed in terms of the solute – solvent and solute – solute interactions. A comparison of the obtained characteristics with similar characteristics of the urea, N-methylurea and tetramethylurea is performed.

Journal of Molecular Liquids published new progress about Binary mixtures. 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, Product Details of C2H6N2O.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Suriyanarayanan, Subramanian published the artcileNon-ionic deep eutectic liquids: acetamide-urea derived room temperature solvents, Category: isoquinoline, the main research area is acetamide urea room temperature solvent deep eutectic liquid; acetamide–urea; deep-eutectic solvent; flickering cluster.

A family of non-ionic deep eutectic liquids has been developed based upon mixtures of solid N-alkyl derivatives of urea and acetamide that in some cases have m.ps. below room temperature The eutectic behavior and phys. characteristics of a series of eleven eutectic mixtures are presented, along with a mol. dynamics study-supported hypothesis for the origin of the non-ideal mixing of these substances. Their use as solvents in applications ranging from natural product extraction to organic and polymer synthesis are demonstrated.

International Journal of Molecular Sciences published new progress about Click chemistry. 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, Category: isoquinoline.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Farand, Julie published the artcileDiscovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation, Synthetic Route of 598-50-5, the main research area is antitumor drug target MTH1 inhibitor preparation tetrahydro naphthyridine derivative.

We describe the discovery of three structurally differentiated potent and selective MTH1 inhibitors and their subsequent use to investigate MTH1 as an oncol. target, culminating in target (in)validation. Tetrahydronaphthyridine 5 was rapidly identified as a highly potent MTH1 inhibitor (IC50 = 0.043 nM). Cocrystn. of 5 with MTH1 revealed the ligand in a Φ-cis-N-(pyridin-2-yl)acetamide conformation enabling a key intramol. hydrogen bond and polar interactions with residues Gly34 and Asp120. Modification of literature compound TH287 with O- and N-linked aryl and alkyl aryl substituents led to the discovery of potent pyrimidine-2,4,6-triamine 25 (IC50 = 0.49 nM). Triazolopyridine 32 emerged as a highly selective lead compound with a suitable in vitro profile and desirable pharmacokinetic properties in rat. Elucidation of the DNA damage response, cell viability, and intracellular concentrations of oxo-NTPs (oxidized nucleoside triphosphates) as a function of MTH1 knockdown and/or small mol. inhibition was studied. Based on our findings, we were unable to provide evidence to further pursue MTH1 as an oncol. target.

ACS Medicinal Chemistry Letters published new progress about Antitumor agents. 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, Synthetic Route of 598-50-5.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Ristovski, Jovana published the artcileChitosan nanobeads loaded with Biginelli hybrids as cell-selective toxicity systems with a homogeneous distribution of the cell cycle in cancer treatment, Safety of 1-Methylurea, the main research area is Biginelli reaction homogeneous cell cycle distribution antitumor activity selectivity; cytotoxic effect chitosan nanoparticle.

Tetrahydropyrimidines are a class of azaheterocycles, also called Biginelli hybrids (obtained from the Biginelli reaction), that have attracted an enormous interest in the medicinal chem. community in recent years, due to a broad biol. activity, such as anticancer, antiviral, anti-inflammatory, antidiabetic, antituberculosis activities, etc. According to SciFinder, more than 70 000 different Biginelli-like compounds have been covered in publications. However, although the Biginelli reaction can yield a large number of compounds with a broad range of activities, none of them have been captured in a carrier. In this study, chitosan-based (Ch) nanoparticles (NPs) containing three different mols. (Biginelli hybrids) were developed and tested for the first time as simple and promising vehicles for anticancer Biginelli-based drugs. The key features of NPs, such as size, surface morphol., drug encapsulation efficiency, and in vitro release were systematically investigated. Rather weak cell selectivity of pure Biginelli hybrids (A-C) to selected cancer cell lines has improved and this has been accompanied with two-to-four times stronger cytotoxic effect of A-C loaded Ch NPs, with a triple reduction in toxicity to healthy cells (MRC-5). It has been observed that the examined NPs induce apoptosis. The cell cycle anal. has confirmed the influence of A-loaded Ch (A-Ch), B-loaded Ch (B-Ch), and C-loaded Ch (C-Ch) on the cell cycle distribution, which was homogeneously affected. This is the difference with regard to the effect of A, B, and C on the cell cycle. It has been established that the increased selectivity and antitumor activity of NPs are related to the presence of the carrier.

RSC Advances published new progress about Antitumor agents. 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, Safety of 1-Methylurea.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Cho, Hanna published the artcileIdentification of Novel Resorcinol Amide Derivatives as Potent and Specific Pyruvate Dehydrogenase Kinase (PDHK) Inhibitors, Application of 1-Methylurea, the main research area is neoplasm antitumor resorcinol amide pyruvate dehydrogenase kinase combination chemotherapy; satraplatin.

Pyruvate dehydrogenase kinases (PDHKs) promote abnormal respiration in cancer cells. Studies with novel resorcinol amide derivatives based on VER-246608 (6) led to the identification of 19n(I) and 19t(II) containing 5-membered heteroaromatic ring as unique structural features. These substances possess single-digit nanomolar activities against PDHKs. II exhibits higher potencies against PDHK1/2/4 than does 6 and inhibits only PDHKs among 366 kinases. Moreover, 19g, 19l and 19s were found to be isotype-selective PDHK inhibitors. Mol. dynamics simulations provide a better understanding how the heteroaromatic rings affect the activities of I and II on PDHK1/2/3/4. Moreover, I possesses a much higher antiproliferative activity against cancer cells than does 6. We demonstrated that the results of PDH assays better correlate with cellular activities than do those of PDHK kinase assays. Furthermore, I induces apoptosis of cancer cells via mitochondrial dysfunction, suppresses tumorigenesis and displays a synergistic effect on satraplatin suppression of cancer cell proliferation.

Journal of Medicinal Chemistry published new progress about Antitumor agents. 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, Application of 1-Methylurea.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

El-Kalyoubi, Samar A. published the artcileUracil as a Zn-Binding Bioisostere of the Allergic Benzenesulfonamide in the Design of Quinoline-Uracil Hybrids as Anticancer Carbonic Anhydrase Inhibitors, Application of 1-Methylurea, the main research area is aminothioxo pyrimidinyliminomethyl quinolinone preparation carbonic anhydrase inhibition antitumor SAR; anticancer; carbonic anhydrase; quinoline; uracil; zinc-binding group.

A series of quinoline-uracil hybrids has been rationalized and synthesized. The inhibitory activity against hCA isoforms I, II, IX, and XII was explored. Compoundsmonstrated powerful inhibitory activity against all tested hCA isoforms. Compound (E)-6-Amino-5-(((6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methylene)amino) pyrimidine-2,4(1H,3H)-dione displayed the best selectivity profile with good activity. Compound (E)-6-Amino-1-methyl-5-(((2-oxo-1,2-dihydroquinolin-3-yl)methylene)amino) pyrimidine-2,4(1H,3H)-dione displayed the best activity profile with minimal selectivity. Compound (E)-3-(((6-Amino-1-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5yl)imino)methyl)-6-methoxyquinolin-2(1H)-one emerged as the best congener considering both activity (IC50 = 140 and 190 nM for hCA IX and hCA XII, resp.) and selectivity (S.I. = 13.20 and 9.75 for II/IX, and II/XII, resp.). The most active hybrids were assayed for antiproliferative and pro-apoptotic activities against MCF-7 and A549. In silico studies, mol. docking, physicochem. parameters, and ADMET anal. were performed to explain the acquired CA inhibitory action of all hybrids. A study of the structure-activity relationship revealed that bulky substituents at uracil N-1 were unfavored for activity while substituted quinoline and thiouracil were effective for selectivity.

Pharmaceuticals published new progress about Antitumor agents. 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, Application of 1-Methylurea.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Luciano, Michael P. published the artcilePyrrole-Modified Porphyrins Containing Eight-Membered Heterocycles Using a Reversal of the “”Breaking and Mending”” Strategy, COA of Formula: C2H6N2O, the main research area is porphyrin ring expanded pyrrole modified preparation.

The conversion of meso-aryl-porphyrins/chlorins to porphyrinoids containing nonpyrrolic heterocycles (so-called pyrrole-modified porphyrins, PMPs) along an approach we dubbed “”the breaking and mending of porphyrins”” is well known. However, examples are limited to the synthesis of PMPs containing up to six-membered heterocycles; the syntheses of larger rings failed. We report here hitherto unavailable eight-membered chlorin-type PMPs using an inverted “”mending and breaking”” approach. All examples are based on the addition of N,N’-dimethylurea derivatives to a meso-phenyl-β,β’-dioxoporphyrin, followed by oxidative cleavage of the intermediate diol adduct. We correlate the extremely nonplanar solid-state structures of three crystallog. characterized PMPs containing an eight-membered ring with their solution-state optical properties. The first examples of bis-modified, bacteriochlorin-type PMPs containing either two eight-membered rings or an eight-membered ring and an imidazolone ring are also detailed. Using other N,N’-nucleophiles failed to either generate chlorins containing a β,β’-dihydroxypyrroline, a prerequisite for the “”breaking step,”” or the cleavage of those substrates that did generate a diol underwent subsequent reactions that thwarted the generation of the desired PMPs. This contribution adds novel PMPs containing eight-membered rings, highlights the effects these derivatizations have on the macrocycle conformation, and how that affects their optical properties.

Journal of Organic Chemistry published new progress about Crystal structure. 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, COA of Formula: C2H6N2O.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Gavezzotti, Angelo published the artcileMining the Cambridge Database for theoretical chemistry. Mi-LJC: a new set of Lennard-Jones-Coulomb atom-atom potentials for the computer simulation of organic condensed matter, HPLC of Formula: 598-50-5, the main research area is LJC atom potential organic condensed matter computer simulation review.

A set of 377 crystal structures extracted from the Cambridge Structural Database and matched to the exptl. sublimation enthalpies of the corresponding materials is used to calibrate a new intermol. potential field for organic compounds The scheme includes usual R-6-R-12 Lennard-Jones dispersion-repulsion terms, with parameters for C, H, N, O, S and the halogens, fully transferable and unique for each at. species without distinction among the hybridization states of carbon, or among valence states like carbonyl or ether oxygen or aza, nitro or nitrile nitrogen. This great economy in the number of parameters is countered by the need for using accurate coulombic terms over at. point charges derived for each mol. from the fitting of the electrostatic potential (ESP method) of an ab initio MP2/6-31G** wavefunction. The potential scheme so derived, called Mi-LJC (Milano Lennard-Jones Coulomb), is able to reproduce the 377 sublimation enthalpies by the calculated lattice energies with an average percent deviation of 5% and a rmsd of 6.7 kJ mol-1. The potential scheme is also tested and proved applicable for the Monte Carlo simulation of some organic liquids, as well as for the mol. dynamic simulation of liquids and crystals.

CrystEngComm published new progress about Crystal structure. 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, HPLC of Formula: 598-50-5.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Rudmann, Daniel published the artcileUsing Deep Learning Artificial Intelligence Algorithms to Verify N-Nitroso-N-Methylurea and Urethane Positive Control Proliferative Changes in Tg-RasH2 Mouse Carcinogenicity Studies, Application of 1-Methylurea, the main research area is nitrosomethylurea urethane TgRasH carcinogenicity deep learning artificial intelligence algorithm; Tg-rasH2; artificial intelligence; carcinogenicity; convolutional neural network; deep learning; safety assessment.

In Tg-rasH2 carcinogenicity mouse models, a pos. control group is treated with a carcinogen such as urethane or N-nitroso-N-methylurea to test study validity based on the presence of the expected proliferative lesions in the transgenic mice. We hypothesized that artificial intelligence-based deep learning (DL) could provide decision support for the toxicol. pathologist by screening for the proliferative changes, verifying the expected pattern for the pos. control groups. Whole slide images (WSIs) of the lungs, thymus, and stomach from pos. control groups were used for supervised training of a convolutional neural network (CNN). A single pathologist annotated WSIs of normal and abnormal tissue regions for training the CNN-based supervised classifier using INHAND criteria. The algorithm was evaluated using a subset of tissue regions that were not used for training and then addnl. tissues were evaluated blindly by 2 independent pathologists. A binary output (proliferative classes present or not) from the pathologists was compared to that of the CNN classifier. The CNN model grouped proliferative lesion pos. and neg. animals at high concordance with the pathologists. This process simulated a workflow for review of these studies, whereby a DL algorithm could provide decision support for the pathologists in a nonclin. study.

Toxicologic Pathology published new progress about Adenoma. 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, Application of 1-Methylurea.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Makarov, Dmitriy M. published the artcileDensity measurements of water – N-methylacetamide mixture at temperatures from 274.15-333.15 k and ambient pressure and comparison of the volumetric characteristics of some amides, Synthetic Route of 598-50-5, the main research area is water methylacetamide density atm pressure molar volume.

The densities ρ of the binary mixture of N-methylacetamide with water have been measured in the entire composition range of the mixture liquid state at T = (278.15, 288.15, 298.15, 308.15, 323.15 and 333.15) K at atm. pressure (0.1 MPa). The densities were also measured for dilute aqueous solutions of N-methylacetamide (from 0.00455-0.05743 mol fractions) at a temperature from 274.15-283.15 K, with an increment of 1 K at atm. pressure, in order to study the effect of N-methylacetamide on the temperature of the maximum water d. These data were later used to calculate the excess molar volumes . VEm., partial molar volumes of water V1 and N-methylacetamide V2, and to obtain the limiting partial molar volumes V∞i and limiting partial molar isobaric expansion of N-methylacetamide E∞P,2. The following volumetric characteristics were then obtained from these values: the shift temperature of the maximum d., Hepler’s constant, the pressure derivative of the second virial coefficient, relative volumetric parameter of hydration. The obtained parameters show the effect of N-methylacetamide on water. The study also included a comparison of these volumetric characteristics for several aqueous solutions of amides: acetamide, urea and N-methylurea. The paper also presents a comparison of these parameters at the changes in the structure of amide mols.

Journal of Chemical Thermodynamics published new progress about Density. 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, Synthetic Route of 598-50-5.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem