Month: December 2022

Amini, Ata published the artcileA Novel Logic-Based Approach for Quantitative Toxicology Prediction, SDS of cas: 2447-79-2, the publication is Journal of Chemical Information and Modeling (2007), 47(3), 998-1006, database is CAplus and MEDLINE.

There is a pressing need for accurate in silico methods to predict the toxicity of mols. that are being introduced into the environment or are being developed into new pharmaceuticals. Predictive toxicol. is in the realm of structure activity relationships (SAR), and many approaches have been used to derive such SAR. Previous work has shown that inductive logic programming (ILP) is a powerful approach that circumvents several major difficulties, such as mol. superposition, faced by some other SAR methods. The ILP approach reasons with chem. substructures within a relational framework and yields chem. understandable rules. Here, we report a general new approach, support vector inductive logic programming (SVILP), which extends the essentially qual. ILP-based SAR to quant. modeling. First, ILP is used to learn rules, the predictions of which are then used within a novel kernel to derive a support-vector generalization model. For a highly heterogeneous dataset of 576 mols. with known fathead minnow fish toxicity, the cross-validated correlation coefficients (R²_CV) from a chem. descriptor method (CHEM) and SVILP are 0.52 and 0.66, resp. The ILP, CHEM, and SVILP approaches correctly predict 55, 58, and 73%, resp., of toxic mols. In a set of 165 unseen mols., the R² values from the com. software TOPKAT and SVILP are 0.26 and 0.57, resp. In all calculations, SVILP showed significant improvements in comparison with the other methods. The SVILP approach has a major advantage in that it uses ILP automatically and consistently to derive rules, mostly novel, describing fragments that are toxicity alerts. The SVILP is a general machine-learning approach and has the potential of tackling many problems relevant to chemoinformatics including in silico drug design.

Journal of Chemical Information and Modeling published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H5Cl2NO, SDS of cas: 2447-79-2.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics

Eccles, Kevin S. published the artcileCrystal Landscape of Primary Aromatic Thioamides, Safety of 3-Methoxybenzothioamide, the publication is Crystal Growth & Design (2014), 14(6), 2753-2762, database is CAplus.

The crystal landscape of primary aromatic thioamides is described, displaying similar characteristic intermol. H-bonding interactions in the solid state to those observed in their widely studied amide analogs, including R²₂(8) dimers and C(4) chains. In a number of cases, high Z’ values were observed in the structures. From the observed solid-state features, the thioamide functional group, which is a strong H-bond donor and moderate acceptor, offers considerable potential as a key moiety for crystal engineering. Crystallog. data and at. coordinates are given.

Crystal Growth & Design published new progress about 64559-06-4. 64559-06-4 belongs to amides-buliding-blocks, auxiliary class Amine,Benzene,Amide,Ether, name is 3-Methoxybenzothioamide, and the molecular formula is C8H9NOS, Safety of 3-Methoxybenzothioamide.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics

Zubenko, Alexander A. published the artcileThiourea assisted recyclization of 1-(chloromethyl)dihydroisoquinolines: a convenient route to β-(o-thiazolylaryl)ethylamines, Recommanded Product: Morpholine-4-carbothioamide, the publication is Mendeleev Communications (2021), 31(1), 125-127, database is CAplus.

Synthesis of new β-(o-thiazolylaryl)ethylamines such as I [R¹ = H, OMe; R² = H, Me; R³ = H, Ph, 4-BrC₆H₄, etc. R⁴ = H, CH₂CH₂OCH₂CH₂; Hal = Cl, Br; n = 1, 2] was afforded via recyclization of 1-chloromethyl-3,4-dihydroisoquinolines upon treatment with thioureas under acidic conditions.

Mendeleev Communications published new progress about 14294-10-1. 14294-10-1 belongs to amides-buliding-blocks, auxiliary class Morpholine,Thiourea,Amine,Amide, name is Morpholine-4-carbothioamide, and the molecular formula is C3H5F3O, Recommanded Product: Morpholine-4-carbothioamide.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics

Koyama, Junko published the artcileStructure-activity relations of azafluorenone and azaanthraquinone as antimicrobial compounds, HPLC of Formula: 530-40-5, the publication is Bioorganic & Medicinal Chemistry Letters (2005), 15(4), 1079-1082, database is CAplus and MEDLINE.

Antimicrobial activities of two azafluorenones, four 1-azaanthraquinones, five 2-azaanthraquinones, and one 2-azaquinone were tested. Several azaanthraquinones possessed broad, potent activity, while the azafluorenones demonstrated weak activity. The following structure-activity relationship was postulated: (1) activity decreased in the order 2-azaanthraquinones > 1-azaanthraquinones > azafluorenones; and (2) a hydroxyl group at the peri-carbonyl group enhanced activity. In addition, correlations among reduction potential, hydrophobic parameter, and antimicrobial activity were discussed.

Bioorganic & Medicinal Chemistry Letters published new progress about 530-40-5. 530-40-5 belongs to amides-buliding-blocks, auxiliary class Pyridine,Amine,Amide, name is N,N-Diethylisonicotinamide, and the molecular formula is C10H14N2O, HPLC of Formula: 530-40-5.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics

Pantwalawalkar, Jidnyasa published the artcileNovel curcumin ascorbic acid cocrystal for improved solubility, Formula: C6H6N2O, the publication is Journal of Drug Delivery Science and Technology (2021), 102233, database is CAplus.

The present investigation aims to develop novel curcumin-ascorbic acid cocrystal for enhancing the solubility, stability, and complementary biol. activities for curcumin. Based on in silico approach to screen ascorbic acid as a coformer for curcumin, cocrystals were prepared by the solvent evaporation method, and further evaluated for saturation solubility, cocrystal propensity, physicochem. interactions (FTIR and DSC), XRD, drug dissolution, etc. In silico findings confirmed the suitability (H_ex, G_mix) of ascorbic acid for the cocrystn. of curcumin. The DSC and XRD data of the solvent evaporated curcumin-ascorbic acid mixture confirmed the formation of cocrystal, eutectic, and binary mixture with an excess of coformer. The binary phase diagram implied 0.5 to the 0.65-mol fraction of curcumin, essential for cocrystn. with ascorbic acid. The novel curcumin ascorbic acid cocrystals revealed extraordinary improvement in aqueous solubility of curcumin, especially, 576 fold in distilled water, 10 fold in the buffer pH 1.2, and 9 fold in the buffer pH 6.8. The curcumin-ascorbic acid cocrystal system exhibited a superior dissolution profile compared to neat curcumin. Thus, ascorbic acid has enunciated its role as a coformer for curcumin in cocrystal formation, which has been complemented by predicted complementary biol. activities, and stability (acidic milieu).

Journal of Drug Delivery Science and Technology published new progress about 1453-82-3. 1453-82-3 belongs to amides-buliding-blocks, auxiliary class Pyridine,Amine,Amide, name is Isonicotinamide, and the molecular formula is C6H6N2O, Formula: C6H6N2O.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics

Amaral, Miriam C. S. published the artcileCharacterization of residual organic compounds of aerobic degradation of landfill leachate, SDS of cas: 360-92-9, the publication is Journal of Environmental Science and Health, Part A: Toxic/Hazardous Substances & Environmental Engineering (2017), 52(7), 665-672, database is CAplus and MEDLINE.

The purpose of this article is to characterize and compare the residual COD of raw landfill leachate and its low and high mol. weight fractions before and after aerobic degradation process. The low and high mol. weight fractions (<10 kDa and >10 kDa, resp.) were obtained by the use of an ultrafiltration cell. Samples of the fractions with mol. weights 10 kDa, as well as the raw leachate, were characterized in terms of COD, protein, carbohydrate and lipid concentration and by biodegradability test. The compound identification of all samples was carried out using gas chromatog. coupled with mass spectrometry (GC/MS). The results show that the landfill leachate studied is constituted of approx. 60% of compounds with mol. weight <10 kDa. Approx. 80% of the compounds identified in the leachate had been degraded. This is an indication that most of the compounds that constitute the significant fraction of residual COD correspond to intermediate products and products of condensation of affluent compounds or had been generated during the degradation (SMP). Similar compounds were identified in all effluents of the degradation assay, suggesting the presence of SMP. These compounds, predominantly aliphatic and esters, are characterized by high mol. weight and probable refractory nature.

Journal of Environmental Science and Health, Part A: Toxic/Hazardous Substances & Environmental Engineering published new progress about 360-92-9. 360-92-9 belongs to amides-buliding-blocks, auxiliary class Trifluoromethyl,Fluoride,Amine,Aliphatic hydrocarbon chain,Amide, name is N,N-Diethyl-2,2,2-trifluoroacetamide, and the molecular formula is C6H10F3NO, SDS of cas: 360-92-9.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics

Goudarziafshar, Hamid published the artcileNano-[Mn-PSMP]Cl₂ as a new Schiff base complex and catalyst for the synthesis of N,N’-alkylidene bisamides, Recommanded Product: 2-Chloroacetamide, the publication is Research on Chemical Intermediates (2022), 48(4), 1423-1437, database is CAplus.

Nano-Mn-[phenyl-salicylaldimine-methyl-pyranopyrimidinedione]Cl₂ {Nano-[Mn-PSMP]Cl₂} as a new Schiff base complex was prepared and characterized by various analyses such as FTIR spectroscopy (FTIR), energy-dispersive x-ray spectroscopy (EDX), TGA, differential TGA (DTA), mass spectroscopy (MASS), SEM. Nano-[Mn-PSMP]Cl₂ was used as an efficient catalyst for the synthesis of N,N’-alkylidene bisamides.

Research on Chemical Intermediates published new progress about 79-07-2. 79-07-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Aliphatic hydrocarbon chain,Amide,Inhibitor, name is 2-Chloroacetamide, and the molecular formula is C2H4ClNO, Recommanded Product: 2-Chloroacetamide.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics

Jo, Sua published the artcileDesign and rationale for a comparison study of Olmesartan and Valsartan On myocardial metabolism In patients with Dilated cardiomyopathy (OVOID) trial: study protocol for a randomized controlled trial, Application In Synthesis of 137862-53-4, the publication is Trials (2022), 23(1), 36, database is CAplus and MEDLINE.

Dilated cardiomyopathy (DCMP) is characterized by ventricular chamber enlargement and systolic dysfunction which may cause heart failure. Patients with DCMP have overactivation of the renin-angiotensin-aldosterone systems, which can also adversely affect myocardial metabolism in heart failure. The impairment of myocardial metabolism can contribute to the progression of left ventricular remodeling and contractile dysfunction in heart failure. Although angiotensin II receptor blockers (ARBs) have been used to treat patients with DCMP, there has been no direct comparison of the efficacy of these agents. The objective of this study is to compare the effects of olmesartan and valsartan on myocardial metabolism in patients with DCMP. The OVOID study (a comparison study of Olmesartan and Valsartan On myocardial metabolism In patients with Dilated cardiomyopathy) is designed as a non-blinded, open-label, parallel-group, prospective, randomized, controlled, multicenter clin. trial. A total of 40 DCMP patients aged between 20 and 85 years will be randomly allocated into the olmesartan or the valsartan group. 18F-fluoro-2-deoxyglucose (FDG) cardiac positron emission tomog. (PET) will be performed at baseline and six months after receiving the study agent. The primary endpoint is myocardial glucose consumption per square meter, measured using 18F-FDG PET 6 mo after receiving the study agent. The purpose of this trial is to compare the efficacy between olmesartan and valsartan in improving myocardial metabolism in DCMP patients. This will be the first randomized comparative study investigating the differential effects of ARBs on heart failure.

Trials published new progress about 137862-53-4. 137862-53-4 belongs to amides-buliding-blocks, auxiliary class GPCR/G Protein,Angiotensin Receptor, name is (S)-2-(N-((2′-(1H-Tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid, and the molecular formula is C24H29N5O3, Application In Synthesis of 137862-53-4.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics

Riedl, Zsuzsanna published the artcileSynthesis of novel 1-methyl-1H-pyridazino[3,4-b]indoles, Quality Control of 146140-95-6, the publication is Tetrahedron (2006), 62(1), 121-129, database is CAplus.

New synthetic pathways have been elaborated to 1-methyl-1H-pyridazino[3,4-b]indoles starting from halopyridazin-3(2H)-ones. Suzuki cross-coupling reaction of chloro, iodo, dichloro, and dibromo substituted pyridazin-3(2H)-ones with 2-pivaloylaminophenylboronic acid followed by hydrolysis of the amide and subsequent ring closure via condensation gave fused indoles. Some of these compounds showed biol. activity as antitrypanosomal agents.

Tetrahedron published new progress about 146140-95-6. 146140-95-6 belongs to amides-buliding-blocks, auxiliary class Boronic acid and ester,Amine,Benzene,Amide,Boronic Acids,Boronic Acids,Boronic acid and ester,, name is (2-Pivalamidophenyl)boronic acid, and the molecular formula is C11H16BNO3, Quality Control of 146140-95-6.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics

Kayser, Kevin published the artcileASD Formation Prior to Material Characterization as Key Parameter for Accurate Measurements and Subsequent Process Simulation for Hot-Melt Extrusion, Product Details of C17H14F3N3O2S, the publication is AAPS PharmSciTech (2022), 23(6), 176, database is CAplus and MEDLINE.

Process simulation facilitates scale-up of hot-melt extrusion (HME) and enhances proper understanding of the underlying critical process parameters. However, performing numeric simulations requires profound knowledge of the employed materials’ properties. For example, an accurate description of the compounds’ melt rheol. is paramount for proper simulations. Hence, sample preparation needs to be optimized to yield results as predictive as possible. To identify the optimal preparation method for small amplitude oscillatory shear (SAOS) rheol. measurements, binary mixtures of hydroxypropylmethylcellulose acetate succinate or methacrylic acid Et acrylate copolymer (Eudragit L100-55) together with the model drugs celecoxib and ketoconazole were prepared The phys. powder mixtures were introduced into the SAOS as a compressed tablet or a disk prepared via vacuum compression molding (VCM). Simulations with the derived parameters were conducted and compared to lab-scale extrusion trials. VCM was identified as the ideal preparation method resulting in the highest similarity between simulated and exptl. values, while simulation based on conventional powder-based methods insufficiently described the HME process.

AAPS PharmSciTech published new progress about 169590-42-5. 169590-42-5 belongs to amides-buliding-blocks, auxiliary class Sulfamide,Immunology/Inflammation,COX, name is 4-(5-(p-Tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide, and the molecular formula is C17H14F3N3O2S, Product Details of C17H14F3N3O2S.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics