Tag: M.W=50-100

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

Guan, Hong-Hsiang published the artcilePlumbagin, a Natural Product with Potent Anticancer Activities, Binds to and Inhibits Dihydroorotase, a Key Enzyme in Pyrimidine Biosynthesis, Name: 3,5-Diamino-1,2,4-triazole, the main research area is plumbagin anticancer agent dihydroorotase breast cancer; 4T1 cell; CAD; allantoinase; anticancer; crystal structure; dihydroorotase; dihydropyrimidinase; drug design; plumbagin; pyrimidine biosynthesis.

Dihydroorotase (DHOase) is the third enzyme in the de novo biosynthesis pathway for pyrimidine nucleotides, and an attractive target for potential anticancer chemotherapy. By screening plant extracts and performing GC-MS anal., we identified and characterized that the potent anticancer drug plumbagin (PLU), isolated from the carnivorous plant Nepenthes miranda, was a competitive inhibitor of DHOase. We also solved the complexed crystal structure of yeast DHOase with PLU (PDB entry 7CA1), to determine the binding interactions and investigate the binding modes. Mutational and structural analyses indicated the binding of PLU to DHOase through loop-in mode, and this dynamic loop may serve as a drug target. PLU exhibited cytotoxicity on the survival, migration, and proliferation of 4T1 cells and induced apoptosis. These results provide structural insights that may facilitate the development of new inhibitors targeting DHOase, for further clin. anticancer chemotherapies.

International Journal of Molecular Sciences published new progress about Antitumor agents. 1455-77-2 belongs to class isoquinoline, name is 3,5-Diamino-1,2,4-triazole, and the molecular formula is C2H5N5, Name: 3,5-Diamino-1,2,4-triazole.

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

Das, Rajesh published the artcileDesign of Bifunctional Zinc(II)-Organic Framework for Efficient Coupling of CO2 with Terminal/Internal Epoxides under Mild Conditions, Name: 3,5-Diamino-1,2,4-triazole, the main research area is zinc bisisophthalatenaphthalenediimide diaminotriazole MOF preparation gas adsorption surface area; cycloaddition catalyst zinc bisisophthalatenaphthalenediimide diaminotriazole MOF; optimized mol structure epoxide; crystal structure zinc bisisophthalatenaphthalenediimide diaminotriazole MOF.

The rational design of efficient catalytic materials for conversion of carbon dioxide (CO2), a greenhouse gas into valuable products has fascinated chemists ever since the advent of the area of green and sustainable catalysis. Herein, the authors report design of a bifunctional, 3D Zn-MOF, [Zn3(BINDI)(DATRZ)2(H2O)2]n by utilizing a Lewis acidic Zn(II) ion, long-chain, rigid aromatic tetracarboxylate ligand, N,N’-bis(5-isophthalic acid)naphthalenediimide (BINDIH4) and basic -NH2 rich 3,5-diamino-1,2,4-triazole (DATRZ) linker. The Zn-MOF possesses a BET surface area of 1085.8 m2/g and a high d. of CO2-philic -NH2 groups lined in the 1D channels promoting selective and recyclable CO2 adsorption with a high heat of interaction energy of 44.3 kJ/mol. The high surface area combined with the presence of Lewis acidic (LA) and basic sites rendered Zn-MOF an ideal bifunctional heterogeneous catalyst for efficient coupling of CO2 with terminal/internal epoxides under eco-friendly, solvent-free, RT and atm. pressure (balloon) conditions. Interestingly, Zn-MOF showed excellent catalytic activity for fixation of CO2 even from simulated flue gas/dilute CO2 gas. Remarkably, Zn-MOF showed high recyclability for up to 10 cycles with retaining the framework stability and catalytic activity. Overall, this work demonstrates the rational integration of Lewis acidic and basic sites in a 3D framework for the efficient utilization of CO2 under environment-friendly conditions.

Crystal Growth & Design published new progress about Crystal structure. 1455-77-2 belongs to class isoquinoline, name is 3,5-Diamino-1,2,4-triazole, and the molecular formula is C2H5N5, Name: 3,5-Diamino-1,2,4-triazole.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Das, Rajesh published the artcileDesign of Bifunctional Zinc(II)-Organic Framework for Efficient Coupling of CO2 with Terminal/Internal Epoxides under Mild Conditions, Related Products of isoquinoline, the main research area is zinc bisisophthalatenaphthalenediimide diaminotriazole MOF preparation gas adsorption surface area; cycloaddition catalyst zinc bisisophthalatenaphthalenediimide diaminotriazole MOF; optimized mol structure epoxide; crystal structure zinc bisisophthalatenaphthalenediimide diaminotriazole MOF.

The rational design of efficient catalytic materials for conversion of carbon dioxide (CO2), a greenhouse gas into valuable products has fascinated chemists ever since the advent of the area of green and sustainable catalysis. Herein, the authors report design of a bifunctional, 3D Zn-MOF, [Zn3(BINDI)(DATRZ)2(H2O)2]n by utilizing a Lewis acidic Zn(II) ion, long-chain, rigid aromatic tetracarboxylate ligand, N,N’-bis(5-isophthalic acid)naphthalenediimide (BINDIH4) and basic -NH2 rich 3,5-diamino-1,2,4-triazole (DATRZ) linker. The Zn-MOF possesses a BET surface area of 1085.8 m2/g and a high d. of CO2-philic -NH2 groups lined in the 1D channels promoting selective and recyclable CO2 adsorption with a high heat of interaction energy of 44.3 kJ/mol. The high surface area combined with the presence of Lewis acidic (LA) and basic sites rendered Zn-MOF an ideal bifunctional heterogeneous catalyst for efficient coupling of CO2 with terminal/internal epoxides under eco-friendly, solvent-free, RT and atm. pressure (balloon) conditions. Interestingly, Zn-MOF showed excellent catalytic activity for fixation of CO2 even from simulated flue gas/dilute CO2 gas. Remarkably, Zn-MOF showed high recyclability for up to 10 cycles with retaining the framework stability and catalytic activity. Overall, this work demonstrates the rational integration of Lewis acidic and basic sites in a 3D framework for the efficient utilization of CO2 under environment-friendly conditions.

Crystal Growth & Design published new progress about Crystal structure. 1455-77-2 belongs to class isoquinoline, name is 3,5-Diamino-1,2,4-triazole, and the molecular formula is C2H5N5, Related Products of isoquinoline.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Wu, Bo published the artcileNew Energetic Ionic Derivatives of Symmetric 4,6-Dihydrazinium-1,3,5-Triazine-2-One Cation with Low Impact and Friction Sensitivities, SDS of cas: 1455-77-2, the main research area is dihydrazino triazineone based energetic salt synthesis thermal stability friction.

A facile synthetic protocol was developed to synthesize unique energetic salts based on 4,6-dihydrazino-1,3,5-triazine-2-one in good to high yield from com. sources. The process was found to be practical and easily scalable. The resulting energetic compounds show good to excellent thermal stability with decomposition temperatures ranging from 180 °C to 331 °C. They possess low sensitivity to impact and friction (IS>20 J, FS>360 N), as well as pos. enthalpy of formation (148.9∼1381.7 kJ mol-1). Their detonation velocity (VD) values locate between 8301 m s-1 and 9282 m s-1, and detonation pressure (P) values range from 26.1 GPa to 37.2 GPa, in some cases, which are comparable to those of HMX. From the view of sensitivity and energy level, some of the energetic compounds prepared in this work exhibit potential as insensitive excellent performance energetic materials.

Propellants, Explosives, Pyrotechnics published new progress about Crystal structure. 1455-77-2 belongs to class isoquinoline, name is 3,5-Diamino-1,2,4-triazole, and the molecular formula is C2H5N5, SDS of cas: 1455-77-2.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Wu, Bo published the artcileNew Energetic Ionic Derivatives of Symmetric 4,6-Dihydrazinium-1,3,5-Triazine-2-One Cation with Low Impact and Friction Sensitivities, COA of Formula: C2H5N5, the main research area is dihydrazino triazineone based energetic salt synthesis thermal stability friction.

A facile synthetic protocol was developed to synthesize unique energetic salts based on 4,6-dihydrazino-1,3,5-triazine-2-one in good to high yield from com. sources. The process was found to be practical and easily scalable. The resulting energetic compounds show good to excellent thermal stability with decomposition temperatures ranging from 180 °C to 331 °C. They possess low sensitivity to impact and friction (IS>20 J, FS>360 N), as well as pos. enthalpy of formation (148.9∼1381.7 kJ mol-1). Their detonation velocity (VD) values locate between 8301 m s-1 and 9282 m s-1, and detonation pressure (P) values range from 26.1 GPa to 37.2 GPa, in some cases, which are comparable to those of HMX. From the view of sensitivity and energy level, some of the energetic compounds prepared in this work exhibit potential as insensitive excellent performance energetic materials.

Propellants, Explosives, Pyrotechnics published new progress about Crystal structure. 1455-77-2 belongs to class isoquinoline, name is 3,5-Diamino-1,2,4-triazole, and the molecular formula is C2H5N5, COA of Formula: C2H5N5.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Yang, Rui published the artcileHigh-density 1,3,4-oxadiazole nitrate and its salts as new melt-casting explosive materials, Product Details of C2H5N5, the main research area is oxadiazole nitrate salt melt casting explosive.

D. is one of the important parameters of energetic materials. A class of high-d. energetic materials was synthesized by a simple method, and all compounds were characterized by NMR, IR, and DSC, and the structures of some compounds were analyzed using single-crystal X-ray diffraction. (5-nitroimino-4-hydro-1,3,4-oxadiazol-2-yl)methyl nitrate () () showed an outstanding d. of 1.898 g/cm3 at 149 K. and the densities of the other compounds exceeded 1.76 g/cm3 at room temperature Thermal anal. showed that (5-nitroimino-4-hydro-1,3,4-oxadiazol-2-yl)methyl nitrate () and 4-amino-1,2,4-triazolium(5-nitroimino-4-hydro-1,3,4-oxadiazol-2-yl) Me nitrate () have suitable m.ps. (86.67°C and 85.65°C) for use as casting materials. The detonation velocity and detonation pressure were calculated by EXPLO5 (v6.01) software, and all compounds showed good explosive performance. The detonation velocity of compound 5-aminotetrazolium (5-nitroimino-4-hydro-1,3,4-oxadiazol-2-yl)methyl nitrate () exceeded that of RDX, but was slightly lower than that of HMX, reaching 9142 m/s. In summary, this series of 1,3,4-oxadiazole-based energetic materials has enriched the family of molten cast carriers and provided new options for the preparation of molten cast explosives.

Journal of Energetic Materials published new progress about Crystal structure. 1455-77-2 belongs to class isoquinoline, name is 3,5-Diamino-1,2,4-triazole, and the molecular formula is C2H5N5, Product Details of C2H5N5.

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