An input PQR file, on the other hand, is assumed to have already been validated (e.g. in order to compute the atomic charges and radii included in the PQR file). Therefore, most error and consistency checks are bypassed for input PQR files. In addition, H++ requires AMBER compatible atom and residue names in the input PQR file.
Imidazoles
They are widely used in medicinal chemistry and have diverse biological activities, including antifungal, anti-inflammatory, and anticancer properties.
Imidazoles are also important intermediates in the synthesis of various pharmaceuticals and agrochemicals.
Researchers can streamline their imidazole research using PubCompare.ai, an AI-powered platform that helps locate the best protocols and products, explore literature, preprints, and patents, and optimize experiments through intelligent comparisons to improve reproducibility.
Discover the power of data-driven imidazole research todya.
Most cited protocols related to «Imidazoles»
An input PQR file, on the other hand, is assumed to have already been validated (e.g. in order to compute the atomic charges and radii included in the PQR file). Therefore, most error and consistency checks are bypassed for input PQR files. In addition, H++ requires AMBER compatible atom and residue names in the input PQR file.
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Nitrogenous compounds¶ | Feruloyl amide | 1065 |
p-Coumaroyl amide | 886 | |
Acetamide | 5674 | |
2-Methylpyrazine | 10 | |
2,5-Dimethylpyrazine | 1 | |
2,6-Dimethylpyrazine | 4 | |
2,4-Dimethyl-1 H-imidazole | 24 | |
4-Methyl-1 H-imidazole | 95 | |
Furan¶ | 5-Hydroxymethyl furfural | 145 |
Aliphatic acids | Malonic acid | 33 |
Lactic acid | 181 | |
cis-Aconitic acid | 111 | |
Succinic acid | 60 | |
Fumaric acid | 30 | |
trans-Aconitic acid | 329 | |
Levulinic acid | 2.5 | |
Itaconic acid | 8.2 | |
Acetic acid | 1958 | |
Formic acid | 517 | |
Aromatic compounds | Vanillic acid | 15 |
Syringic acid | 15 | |
Benzoic acid | 59 | |
p-Coumaric acid | 345 | |
Ferulic acid | 137 | |
Cinnamic acid | 14 | |
Caffeic acid | 2 | |
Vanillin | 20 | |
Syringaldehyde | 29.5 | |
4-Hydroxybenzaldehyde | 24 | |
4-Hydroxyacetophenone | 3.4 | |
Carbohydrates | Glucose | 60 g/L |
Xylose | 26 g/L | |
Arabinose | 5 g/L | |
Gluco-oligomers | 12 g/L | |
Xylo-oligomers | 18 g/L |
¶The concentration of nitrogenous compounds and furan were calculated from the content of the analyte in dry pretreated biomass [15 (link)] based on 18% solids loading (w/v) assuming 100% solubilization into the liquid phase.
Three representations of 4-(chloromethyl)-1H-imidazole. Depiction of a one-hot representation derived from the SMILES of a molecule. Here a reduced vocabulary is shown, while in practice a much larger vocabulary that covers all tokens present in the training data is used
Most recents protocols related to «Imidazoles»
Example 45
2-(4-(6-amino-2-((4-cyano-2-fluorobenzyl)oxy)pyrimidin-4-yl)-2,5-difluorobenzyl)-1-(2-methoxyethyl)-1H-benzo[d]imidazole-6-carboxylic acid was prepared in a manner as described in Procedure 10. 1H NMR (400 MHz, DMSO-d6) δ 8.25 (s, 1H), 7.92 (d, J=10.0 Hz, 1H), 7.87-7.78 (m, 2H), 7.74 (s, 2H), 7.62 (d, J=8.5 Hz, 1H), 7.38 (dd, J=11.7, 6.0 Hz, 1H), 7.26 (s, 2H), 6.71 (d, J=1.4 Hz, 1H), 5.50 (s, 2H), 4.61 (t, J=5.1 Hz, 2H), 4.47 (s, 2H), 3.68 (t, J=5.1 Hz, 2H), 3.20 (s, 3H).
Example 66
To a solution of 7,8-dichloro-N-(morpholin-2-ylmethyl)-4-(1H-pyrazol-4-yl)quinolin-2-amine (20 mg, 0.053 mmol) in THF (1 mL) was added triethylamine (0.074 mL, 0.53 mmol) and acetyl chloride (0.0057 mL, 0.08 mmol) at 0° C. After 1 h at rt, the reaction was quenched by MeOH (0.1 mL). After evaporation, the crude was purified directly by column chromatography on silica gel to give 1-(2-(((7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl)amino)methyl)morpholino)ethan-1-one as a solid (7 mg) (MS: [M+1]+ 420.0).
The following compounds are prepared essentially by the same method described above to prepare I-221.
Example 85
To a mixture of (S)-1-(7,8-dichloro-4-(1H-imidazol-1-yl)quinolin-2-yl)pyrrolidine-2-carboxamide (100 mg, 0.27 mmol) and DCE (2 mL) was added (COCl)2(35 uL, 0.4 mmol) at r.t. The mixture was stirred at 70° C. overnight and then TMSN3 (1 mL) was added. The solution was stirred at 80° C. for 2 days. After cooling down to r.t., the crude was purified directly by a column chromatography on silica gel to give the titled product as a solid (MS: [M+1]+ 417.1).
Example 72
1-((3R,4S)-4-((tert-butoxycarbonyl)amino)tetrahydrofuran-3-yl)-2-(4-(6-((4-cyano-2-fluorobenzyl)oxy)pyridin-2-yl)-2,5-difluorobenzyl)-1H-benzo[d]imidazole-6-carboxylic acid (as a racemic mixture of enantiomers) was prepared in a manner as described in Procedure 22. 1H NMR (400 MHz, DMSO-d6) δ 8.44 (s, 1H), 7.94-7.86 (m, 2H), 7.81-7.70 (m, 4H), 7.54 (dd, J=11.0, 7.7 Hz, 2H), 7.30 (dd, J=11.2, 6.4 Hz, 1H), 7.09 (s, 1H), 7.00 (d, J=8.3 Hz, 1H), 5.62 (s, 2H), 5.40 (s, 1H), 4.63-4.43 (m, 4H), 4.30 (d, J=17.0 Hz, 1H), 4.20 (dd, J=10.9, 7.0 Hz, 1H), 4.08-3.89 (m, 3H), 1.12 (s, 9H).
Example 33
Step 1: 1-(7,8-Dichloro-4-(1H-imidazol-1-yl)quinolin-2-yl)piperidin-3-ol was the same as that for compound I-353 (MS: [M+1]+ 263).
Step 2: (S)-1-(7,8-dichloro-4-(1H-imidazol-1-yl)quinolin-2-yl)piperidin-3-yl sulfamate. To a vial were added 1-(7,8-dichloro-4-(1H-imidazol-1-yl)quinolin-2-yl)piperidin-3-ol (20 mg, 0.0551 mmol), DMF (0.3 mL) and TEA (50 μl, 0.364 mmol). A stock solution of sulfamoyl chloride in DMF (38 mg/100 μl, 0.33 mmol) was added. The resulting reaction mixture was stirred at 100° C. for 6 hrs and cooled to room temperature followed by adding 4 mL of water. The mixture was centrifuged and the residue was purified by PTLC (30% MeOH/DCM) to afford the desired product as white solid (1 mg) (MS: [M+1]+ 442).
The following compounds are prepared essentially by the same methods as for I-223.
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More about "Imidazoles"
These nitrogen-rich heterocycles have garnered significant attention in the fields of medicinal chemistry and pharmaceutical development due to their diverse biological activities, including antifungal, anti-inflammatory, and anticancer properties.
Imidazole-based compounds are also important intermediates in the synthesis of various pharmaceuticals and agrochemicals, making them indispensable in the chemical industry.
Researchers can streamline their imidazole-related investigations by utilizing AI-powered platforms like PubCompare.ai, which helps locate the best protocols and products, explore relevant literature, preprints, and patents, and optimize experiments through intelligent comparisons to improve reproducibility.
Beyond their pharmaceutical applications, imidazoles have found use in a variety of other areas, such as in the synthesis of dyes, pigments, and corrosion inhibitors.
The versatility of this heterocyclic moiety is further exemplified by its presence in the structure of histidine, an essential amino acid that plays crucial roles in protein structure and function.
Researchers exploring imidazole-based compounds may also encounter related chemical entities, such as sodium chloride (NaCl), Ni-NTA agarose, isopropyl β-D-1-thiogalactopyranoside (IPTG), dithiothreitol (DTT), magnesium chloride (MgCl2), bovine serum albumin (BSA), Ni-NTA resin, and ethylenediaminetetraacetic acid (EDTA), which are commonly used in various experimental procedures and purification techniques.
By leveraging the insights and tools provided by platforms like PubCompare.ai, scientists can streamline their imidazole research, optimize their experiments, and ultimately accelerate the development of novel imidazole-based therapeutics and other applications.