Category: imidazoles-derivatives

Novel Computational Approach by Combining Machine Learning with Molecular Thermodynamics for Predicting Drug Solubility in Solvents was written by Ge, Kai;Ji, Yuanhui. And the article was included in Industrial & Engineering Chemistry Research in 2021.SDS of cas: 145040-37-5 This article mentions the following:

In this work, a novel strategy that combined mol. thermodn. and machine learning was proposed to accurately predict the solubility of drugs in various solvents. The strategy was based on 16 mol. descriptors representing drug-drug interactions and drug-solvent interactions including phys. parameters, pure perturbed-chain statistical associating fluid theory (PC-SAFT) parameters of drugs and solvents, and mixing rules. These mol. descriptors were inputted into five machine learning algorithms [multiple linear regression (MLR), artificial neural network (ANN), random forest (RF), extremely randomized trees (ET), and support vector machine (SVM)] to train the predictive model. A single-hidden-layer neural network was finally determined as the predictive model for predicting the solubility of drugs in various solvents. The drug solubility in the generalization evaluation set has also been successfully predicted, which indicates the good prediction performance of the model. Three directions for improving the model were summarized as adding mol. descriptors of drug-solvent interactions in the water system and drug-drug interactions in the organic solvent system and expanding the dataset to adequately obtain the features of multiple drugs. These findings show that the proposed model has the capability of solubility prediction, which is expected to provide important information for drug development and drug solvent screening. In the experiment, the researchers used many compounds, for example, 1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate (cas: 145040-37-5SDS of cas: 145040-37-5).

1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate (cas: 145040-37-5) belongs to imidazole derivatives. Imidazole is a heterocyclic compound with a five-membered planar ring. It is amphoteric and highly polar. Many drugs contain an imidazole ring, such as certain antifungal drugs, the nitroimidazole series of antibiotics, and the sedative midazolam.SDS of cas: 145040-37-5

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Model reactions for enzymic catalysis. IV. Structure-activity relationship of new transaminators with imidazole, thiazole, and benzimidazole skeletons was written by Gerbert, Ulrich;Von Kerekjarto, Bela. And the article was included in Justus Liebigs Annalen der Chemie in 1974.Synthetic Route of C9H8N2O This article mentions the following:

The substituents in position 1 of 2-formylimidazoles (I, R = e.g. H, CH2Ph, Me, or CHMe2) affected the initial velocities but not the equilibrium of transamination of alanine. Similar results were obtained in transamination of alanine-2-oxoglutarate with the trans-aminators I. The reaction mechanism recently postulated by the authors (1969) was confirmed by the finding that some isoelectronic structural analogs of thiazole and benzimidazole were also active transaminators. In the experiment, the researchers used many compounds, for example, 1-Methyl-1H-benzo[d]imidazole-2-carbaldehyde (cas: 3012-80-4Synthetic Route of C9H8N2O).

1-Methyl-1H-benzo[d]imidazole-2-carbaldehyde (cas: 3012-80-4) belongs to imidazole derivatives. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole has become an important synthon in the development of new drugs. Many drugs contain an imidazole ring, such as certain antifungal drugs, the nitroimidazole series of antibiotics, and the sedative midazolam.Synthetic Route of C9H8N2O

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Study of memory-enhancing effects of substituted amides of imidazole-4(5)-carboxylic acid in rats was written by Shabanov, P. D.;Piotrovskii, L. B.;Dumpis, M.. And the article was included in Farmakologiya i Toksikologiya (Moscow) in 1988.Reference of 26832-08-6 This article mentions the following:

The effects of four derivatives of imidazole-4(5)-carboxylic acid (I; R = H, Me; R¹ = H, Me, β-phenylisopropyl) on the formation and extinction of a conditioned drinking reflex and preservation of a conditioned response of passive avoidance after electroconvulsive shock or craniocerebral injury were studied in experiments on rats. The N-methylamide of imidazole-4(5)-carboxylic acid exhibited the greatest psychostimulating and antiamnesia activity. Addition of the β-phenylisopropyl radical to the amino group resulted in the appearance of depressant properties. In the experiment, the researchers used many compounds, for example, 1H-Imidazole-4-carboxamide (cas: 26832-08-6Reference of 26832-08-6).

1H-Imidazole-4-carboxamide (cas: 26832-08-6) belongs to imidazole derivatives. 1H-imidazole is an imidazole tautomer which has the migrating hydrogen at position 1. It is a conjugate base of an imidazolium cation. It is a conjugate acid of an imidazolide. It is a tautomer of a 4H-imidazole. Imidazole also acts as a microtubule destabilizing agents and inhibits topoisomerase and Cytochrome P450 Family 26 Subfamily A Member 1 (CYP26A1) enzymes.Reference of 26832-08-6

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Oxidation of methylbenzimidazoles with ceric ammonium nitrate was written by Talaty, C. N.;Zenker, N.;Callery, P. S.. And the article was included in Journal of Heterocyclic Chemistry in 1976.HPLC of Formula: 58442-17-4 This article mentions the following:

The benzimidazolecarboxaldehydes I (R = R1 = R3 = H, R2 = CHO; R = Me, R1 = R3 = H, R2 = CHO; R = R1 = H, R2 = CHO, R3 = Me; R = R3 = Me, R1 = H, R2 = CHO) were prepared in 25-60% yields by treating I (R = R1 = R3 = H, R2 = Me; R = R2 = Me, R1 = R3 = H; R = R1 = H, R2 = R3 = Me; R = R2 = R3 = Me, R1 = H, resp.) with ceric ammonium nitrate in H2SO4. In the experiment, the researchers used many compounds, for example, 1H-Benzimidazole-5-carbaldehyde (cas: 58442-17-4HPLC of Formula: 58442-17-4).

1H-Benzimidazole-5-carbaldehyde (cas: 58442-17-4) belongs to imidazole derivatives. Many natural products, especially alkaloids, contain the imidazole ring. These imidazoles share the 1,3-C3N2 ring but feature varied substituents. This ring system is present in important biological building blocks, such as histidine and the related hormone histamine.HPLC of Formula: 58442-17-4

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Formulation and evaluation of candesartan co-precipitate with hydrophilic polymers; preparation of orodispersible tablets was written by Deweda, Asmaa M.;Essa, Ebtessam A.;Donia, Ahmed A.. And the article was included in European Journal of Biomedical and Pharmaceutical Sciences in 2019.Application of 145040-37-5 This article mentions the following:

Candesartan cilexetil is an angiotensin-receptor blocker that suffer from inadequit and variable oral bioavailability due to its poor aqueous solubility and presystemic metabolism Therefore, the objectives of this study was to enhance candesartan cilexetil dissolution with subsequent preparation of mouth dispersable tablets. The drug was precipitated from its ethanolic solution over Aerosil 200 as carrier for the deposited microcrystals. To improve surface wettability, the precipitation step was performed in presence of hydrophilic polymer. The selected polymers were polyvinylpyrrolidone 40T (PVP), hydroxypropylmethyl cellulose E5 (HPMC), Poloxamer 407 and polyethylene glycol6000 (PEG). The products were evaluated regarding dissolution pattern. Phys. characterization was also evaluated for selected formulations. Thermal behavior and X-ray powder diffraction results confirmed reduced drug crystalinity. Infra-red spectroscopy indicated drug-excipient compatibilty. All formulations showed imrovement in drug dissolution compared to pure drug. Presence of polymer resulted in higher initial release and dissolution efficiency. Best formulations regarding dissolution were successifly used in the preparation of oral dispersible tablets with fast drug release. Drug precipitation over carrier with large surface area in presence of hydrophilic polymer is a promising approach for enhancing dissolution rate of poorly soluble drugs. In the experiment, the researchers used many compounds, for example, 1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate (cas: 145040-37-5Application of 145040-37-5).

1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate (cas: 145040-37-5) belongs to imidazole derivatives. Imidazole is the basic core of some natural products such as histidine, purine, histamine and DNA based structures, etc. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole based anticancer drug find applications in cancer chemotherapy. It is used as buffer component for purification of the histidine tagged recombinant proteins in immobilized metal-affinity chromatography (IMAC).Application of 145040-37-5

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Tin(II) chloride-catalyzed synthesis of 2-alkylbenzimidazole was written by Ho, Son Lam;Tran, Hong Trang;Le, Thi Hoa;Nguyen, Duc Hai;Nguyen, Thi Thanh Xuan. And the article was included in Tap Chi Hoa Hoc in 2004.Computed Properties of C15H22N2 This article mentions the following:

2-Substituted benzimidazoles have been synthesized by condensation of o-phenylenediamine with carboxylic acids (C₂-C₉) using SnCl₂ as catalyst. The reaction mixture was heated in dioxane in stainless steel autoclave for 10 h with stirring at 180°C. In the experiment, the researchers used many compounds, for example, 2-Octylbenzimidazole (cas: 13060-24-7Computed Properties of C15H22N2).

2-Octylbenzimidazole (cas: 13060-24-7) belongs to imidazole derivatives. Many natural products, especially alkaloids, contain the imidazole ring. These imidazoles share the 1,3-C3N2 ring but feature varied substituents. The pharmacophore of imidazole exists in bioactive compounds including amino acids, plant growth regulators and therapeutic agents.n increase of the alkyl chain length of the alcohols. Computed Properties of C15H22N2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Inhibition of dealkylation of 7-methoxy and 7-ethoxycoumarin in rat liver microsomes by disulfiram, 2-n-octyl benzimidazole, chloramphenicol and propranolol was written by Fry, Jeffrey R.. And the article was included in IRCS Medical Science in 1984.Electric Literature of C15H22N2 This article mentions the following:

Both the 7-methoxy- [72750-64-2] and 7-ethoxycoumarin dealkylase  [42613-26-3] activities of rat liver microsomes were equally inhibited by cytochrome P 450  [9035-51-2] antagonists with the following order of potency: disulfiram  [97-77-8] > 2-n-octyl benzimidazole  [13060-24-7] > chloramphenicol  [56-75-7] > propranolol  [525-66-6]. Thus, whereas all 4 compounds are effective inhibitors of cytochrome P 450-dependent monooxygenase  [9038-14-6] activity, they do not show any selectivity for the constitutive forms of cytochrome P 450 involved in the dealkylation of the 7-alkoxycoumarins. In the experiment, the researchers used many compounds, for example, 2-Octylbenzimidazole (cas: 13060-24-7Electric Literature of C15H22N2).

2-Octylbenzimidazole (cas: 13060-24-7) belongs to imidazole derivatives. Imidazole is a heterocyclic compound with a five-membered planar ring. It is amphoteric and highly polar. Imidazole derivatives have antibacterial, antifungal and anticancer functionality. It interacts with DNA and also binds to protein and stops cell division.Electric Literature of C15H22N2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Theoretical investigation of imidazolium based ionic liquid/alcohol mixture: a molecular dynamic simulation was written by Jahangiri, S.;Taghikhani, M.;Behnejad, H.;Ahmadi, S. J.. And the article was included in Molecular Physics in 2008.COA of Formula: C7H13ClN2 This article mentions the following:

In this work, mol. dynamic simulation of the mixture of imidazolium based ionic liquids with alcs. is implemented in order to investigate mixing excess properties and some structural and phys. properties of the mixture Excess volumes and enthalpies are evaluated for 11 different mole fractions of ionic liquids at each 0.1, in the range of 0 to 1. Radial distribution function, cohesive energy d., potential of mean force, solvation energy, and diffusion coefficient are reported and analyzed. The effects of the cationic alkyl chain length, in comparison with changes of the anions, on these properties are reported. Results reveal that the methanol mol. participates with its hydrophilic characteristics in the mixing process and tends to aggregate around anion part of the ionic liquids, especially in the case of Cl. In the experiment, the researchers used many compounds, for example, 1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8COA of Formula: C7H13ClN2).

1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8) belongs to imidazole derivatives. Many natural products, especially alkaloids, contain the imidazole ring. These imidazoles share the 1,3-C3N2 ring but feature varied substituents. Imidazole derivatives have antibacterial, antifungal and anticancer functionality. It interacts with DNA and also binds to protein and stops cell division.COA of Formula: C7H13ClN2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Terminal anion induced zinc(II) mononuclear complexes trans-to-cis isomerization regulate photoluminescence properties and its solution behavior was written by Li, Shixiong;Liu, Lingmei;Deng, Yan;Huang, Yuanhao;Chen, YuFeng;Liao, Beiling. And the article was included in Polyhedron in 2019.Reference of 3012-80-4 This article mentions the following:

The organic ligand 1-methyl-1H-benzo[d]imidazole-2-carbaldehyde (L’) was used to react with ZnX₂ (X = Cl and Br) under solvothermal conditions to obtain [Zn(L)₂(X)₂] (1, X = Cl; 2, X = Br). The ligand of L’ transforms into 1-methyl-1H-benzo[d]imidazole (L). The structures anal. shows that the L’ ligands of complex 1 and 2 coordinate in different way, which results different shapes in every structure. They are trans and cis isomers of Zn(II) mononuclear complexes induced by terminal anions. These also lead to the difference of weak interaction of complexes, thus affecting the mode of connection. Also, the electrospray ionization mass spectrometry (ESI-MS) data show that the main mol. fragment was [Zn(L)₂(X)]⁺ under the condition of 0 eV voltage. So those two complexes were relatively stable in CH₃CN. The single crystals of complex 1 showed blue green light, but complex 2 showed very obvious blue and white light under UV lamp, this difference may be due to the ion radius of coordination halogen. In the experiment, the researchers used many compounds, for example, 1-Methyl-1H-benzo[d]imidazole-2-carbaldehyde (cas: 3012-80-4Reference of 3012-80-4).

1-Methyl-1H-benzo[d]imidazole-2-carbaldehyde (cas: 3012-80-4) belongs to imidazole derivatives. The solubility of imidazoles in ethers is lower than that in alcohols and decreases with increasing chain length of the ethers . In contrast, the solubility of benzimidazoles in alcohols (C3–C6) is higher than in water and generally decreases with a Imidazole has been usedin the lysis, wash and elution buffer for the purification of histidine tagged Sonic Hedgehog(shh-N) protein, in elution buffer in stepwise gradient for the purification of histidine tagged aldo keto reductases using nickel affinity chromatography, as a component of homogenization buffer for the purification of phagosomal compartments from dendritic cells.Reference of 3012-80-4

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Sustainable spectrophotometric determination of antihypertensive medicines reducing COVID-19 risk via paired wavelength data processing technique – Assessment of purity, greenness and whiteness was written by El-Hanboushy, Sara;Marzouk, Hoda M.;Fayez, Yasmin M.;Abdelkawy, Mohamed;Lotfy, Hayam M.. And the article was included in Sustainable Chemistry and Pharmacy in 2022.Recommanded Product: 145040-37-5 This article mentions the following:

Recent studies have reported that using certain antihypertensive therapies such as angiotensin II receptor blockers (ARBs) is associated with mitigation of fatal outcomes and enhancing clin. features of patients having hypertension during coronavirus pandemic. Thus, in the current work an innovative, effective, white and sustainable spectrophotometric technique called paired wavelength data processing technique (PWDPT) was developed for evaluation of recommended antihypertensive combination therapies incorporating candesartan cilexetil (CAN) and hydrochlorothiazide (HCT). This technique included three methods, namely, absorbance resolution (AR), amplitude resolution (PR) and ratio extraction (RE). Linearity ranges were (5.0 μg/mL – 50.0 μg/mL) and (2.0 μg/mL – 24.0 μg/mL) for CAN and HCT, resp. Validation and confirmation of all suggested methods were conducted in accordance with ICH guidelines, producing satisfactory results within the accepted limits. Statistical comparison was achieved between the attained results from suggested methods and those attained from official methods, in which insignificant difference was existed. The suggested methods were successfully employed for identification of the studied drugs as well as determination of their spectral recognition and evaluation of the purity in their combined formulations. The proposed methods followed the principles of green anal. chem., where their greenness was evaluated and compared with the official potentiometric and HPLC methods via using four tools, namely, National Environmental Methods Index (NEMI), the Anal. Eco-Scale, the Green Anal. Procedure Index (GAPI) and Anal. greenness metric (AGREE) which affirmed the eco-friendly nature of the proposed methods. Moreover, studying the whiteness features was performed using the recently introduced RGB12 model. The acceptable results along with the sustainability, simplicity, affordability and low-cost of the proposed methods encourages their utilization in the quality control laboratories In the experiment, the researchers used many compounds, for example, 1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate (cas: 145040-37-5Recommanded Product: 145040-37-5).

1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate (cas: 145040-37-5) belongs to imidazole derivatives. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole has become an important synthon in the development of new drugs. This ring system is present in important biological building blocks, such as histidine and the related hormone histamine.Recommanded Product: 145040-37-5

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem