Category: 622-86-6

Graves, Alan P. published the artcileRescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental Testing, Related Products of ethers-buliding-blocks, the main research area is protein ligand docking mol mechanics generalized Born surface area; virtual screening rescoring ligand crystal structure protein conformation.

Mol. docking computationally screens thousands to millions of organic mols. against protein structures, looking for those with complementary fits. Many approximations are made, often resulting in low “”hit rates.””. A strategy to overcome these approximations is to rescore top-ranked docked mols. using a better but slower method. One such is afforded by mol. mechanics-generalized Born surface area (MM-GBSA) techniques. These more phys. realistic methods have improved models for solvation and electrostatic interactions and conformational change compared to most docking programs. To investigate MM-GBSA rescoring, the authors reranked docking hit lists in three small buried sites: a hydrophobic cavity that binds apolar ligands, a slightly polar cavity that binds aryl and hydrogen-bonding ligands, and an anionic cavity that binds cationic ligands. These sites are simple; consequently, incorrect predictions can be attributed to particular errors in the method, and many likely ligands may actually be tested. In retrospective calculations, MM-GBSA techniques with binding-site minimization better distinguished the known ligands for each cavity from the known decoys compared to the docking calculation alone. This encouraged us to test rescoring prospectively on mols. that ranked poorly by docking but that ranked well when rescored by MM-GBSA. A total of 33 mols. highly ranked by MM-GBSA for the three cavities were tested exptl. Of these, 23 were observed to bind-these are docking false negatives rescued by rescoring. The 10 remaining mols. are true negatives by docking and false positives by MM-GBSA. X-ray crystal structures were determined for 21 of these 23 mols. In many cases, the geometry prediction by MM-GBSA improved the initial docking pose and more closely resembled the crystallog. result; yet in several cases, the rescored geometry failed to capture large conformational changes in the protein. Intriguingly, rescoring not only rescued docking false positives, but also introduced several new false positives into the top-ranking mols. The authors consider the origins of the successes and failures in MM-GBSA rescoring in these model cavity sites and the prospects for rescoring in biol. relevant targets.

Journal of Molecular Biology published new progress about Algorithm. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Related Products of ethers-buliding-blocks.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Ellison, Robert A. published the artcileComplexation as a factor in metalation reactions. Metalation of 1-methoxy-2-phenoxyethane, Recommanded Product: (2-Chloroethoxy)benzene, the main research area is lithiation anisole methoxyphenoxyethane; chelation metalation aryl.

The effect of side-chain chelation on the metalation rate of aryl rings by BuLi was determined by allowing anisole and MeOCH2CH2OPh (MPE) to compete for excess base. The ratio of MPE to anisole metalation was 13.9:1 and 14.4:1 in ether and hexane, resp. MPE gave PhOH and PhOCH:CH2 as by-products. Labeling experiments showed the PhOH arose from both inter- and intramol. routes. Evidence for a 2:1 complex between BuLi and MPE was presented.

Journal of Organic Chemistry published new progress about Metalation. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Recommanded Product: (2-Chloroethoxy)benzene.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Heeres, Jan published the artcileAntimycotic imidazoles. 3. Synthesis and antimycotic properties of 1-[2-(aryloxyalkyl)-2-phenylethyl]-1H-imidazoles, Application of (2-Chloroethoxy)benzene, the main research area is antimycotic phenoxyalkylimidazole; imidazole phenoxyalkyl antimycotic; fungicide phenoxyalkylimidazole; bactericide phenoxyalkylimidazole.

The title compounds (I, Rn = 2,4-Cl2; R1n = H, 2-, 4-Cl, 2-, 4-Br, 4-F, 4-MeO, 2,4-Cl2; m = 2, 3) were prepared in 28-81% yields from 2,4-Cl2C6H3CH2CN via successive alkylation with Cl(CH2)mC6H5-nR1n, conversion into the corresponding esters 2,4-Cl2C6H3CH(CO2Me)(CH2)mOC6H5-nR1n, and NaBH4-LiI reduction to 2,4-Cl2C6H3CH(CH2OH)(CH2)mOC6H5-nR1n. These alcs. were mesylated and the products refluxed with imidazole in DMF to yield I. To prepare I (Rn = 4-Cl, -Br, 2,4-Cl2; R1n = 2-, 4-Cl, 4-Br, 2,4-Cl2, m = 1), R1nC6H5-nOH were alkylated with RnC6H5-nCOCH2Br in refluxing acetone containing K2CO3 to give RnC6H5-nCOCH2OC6H5-nR1n which were methylenated with Ph3P+C-H2 to give RnC6H5-nC(:CH2)CH2OC6H5-nR1n. Hydroboration, then oxidation gave the corresponding RnC6H5-nCH(CH2OH)CH2OC6H5-nR1n which were mesylated and the products treated with imidazole as above. I, structurally related to Miconazole, were active in vitro against dermatophytes, yeasts, other fungi, and gram-pos. bacteria. Some were also active in vivo against Candida albicans.

Journal of Medicinal Chemistry published new progress about Fungicides. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Application of (2-Chloroethoxy)benzene.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Hu, Xiaomei published the artcileModification of thionucleobases in ionic liquids, SDS of cas: 622-86-6, the main research area is ionic liquid catalyst thioalkylation nucleobase preparation thionucleobase.

A simple method was established for the preparation of thio-substituted thionucleobases using room temperature ionic liquids (RTILs) such as 1-butyl-3-methylimidazolium trifluoroacetate [BMIM]+[CF3COO]- and 1-methoxyethyl-3-methylimidazolium trifluoroacetate [MeOEtMIM]+[CF3COO]- as solvents and catalysts without any other catalyst. These reactions proceeded efficiently in RTILs with excellent yield of products. RTILs can be recycled and reused effectively without further purification

Journal of Chemistry published new progress about Alkylation. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, SDS of cas: 622-86-6.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Ram, Siya published the artcileSynthesis of potential antifilarial agents. 2. Methyl 2-substituted purine 8-carbamates and related compounds, Quality Control of 622-86-6, the main research area is purinecarbamate preparation inactive filaricide; methoxycarbonylthioureidopyrimidine preparation inactive filaricide.

Purinecarbamates I [R = (un)substituted alkyl, benzyl] were prepared from 2-mercapto-4,5-pyrimidinediamine. Some methoxycarbonylthioureidopyrimidines were also prepared The compounds were tested against the filarial infection, Brugia pahangi, in Meriones ungericulatus malis. None of the compounds demonstrated antifilarial activity.

Journal of Heterocyclic Chemistry published new progress about Filaricides. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Quality Control of 622-86-6.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Yang, Huibin published the artcileDesign and synthesis of thiazolylhydrazone derivatives as inhibitors of chitinolytic N-acetyl-β-D-hexosaminidase, Related Products of ethers-buliding-blocks, the main research area is thiazolylhydrazone derivative acetylhexosaminidase inhibitor mol docking.

N-acetyl-β-D-hexosaminidase (Hex) is potential target for pesticide design. Here, a series of thiazolylhydrazone derivatives were designed, synthesized and evaluated as competitive inhibitors of OfHex1, a Hex from the agricultural pest Ostrinia furnacalis. The derivative 3k, with a (benzyloxy)methyl group at the N3 atom, demonstrated greater potency with a Ki of 10.2 μM. Mol. docking anal. indicated that the (benzyloxy)methyl group of 3k was bound to a previously unexplored pocket formed by Loop 478-496. Then further optimization around naphthalene ring led to find the more potency substituent Ph. The derivative 7, with phenoxyethyl group at R1 and a Ph group at R2, demonstrated an augmented potency with a Ki of 2.1 μM. Mol. docking anal. indicated that 7 was bound to the active pocket of OfHex1 more favorably than 3k. This work suggests a novel scaffold for developing specific Hex inhibitors.

Bioorganic & Medicinal Chemistry published new progress about Drug design. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Related Products of ethers-buliding-blocks.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Cid, Jose Maria published the artcileDiscovery of 1,5-Disubstituted Pyridones: A New Class of Positive Allosteric Modulators of the Metabotropic Glutamate 2 Receptor, HPLC of Formula: 622-86-6, the main research area is metabotropic glutamate mGluR2 PAM modulator allosteric; pyridone derivative SAR preparation; PAM; allosteric; glutamate; mGluR2; metabotropic; modulators.

A series of 1,5-disubstituted pyridones was identified as pos. allosteric modulators (PAMs) of the metabotropic glutamate receptor 2 (mGluR2) via high throughput screening (HTS). Subsequent SAR exploration led to the identification of several compounds with improved in vitro activity. Lead compound 8 (I) was further profiled and found to attenuate the increase in PCP induced locomotor activity in mice.

ACS Chemical Neuroscience published new progress about Allosterism. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, HPLC of Formula: 622-86-6.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Russell, D. H. published the artcileThe chemistry of C6H6O radical cations: a study of rearrangement reactions of halogen substituted ethyl phenyl ethers, Recommanded Product: (2-Chloroethoxy)benzene, the main research area is mass spectra phenoxyethyl halide; phenol ion mass spectra; cyclohexadienone ion mass spectra; rearrangement ethyl phenyl ether.

Exptl. data are reported on the rearrangement of phenoxyethyl halides to give [C6H6O]•+ (I) and the results compared with previous data. Determination of the metastable kinetic-energy release for mol. ions which decompose at low energy indicated that I formation occurs via competitive 1,2- and 1,3-H shifts from the alkyl C to O, followed by rate-determining C-O bond cleavage. For more highly activated mol. ions, rearrangement involves transfer of the alkyl H to the ortho position of the ring via a rate-determining 1,5-shift, followed by a 1,3-H shift from the o-methylene group to O and rapid C-O bond cleavage. More highly activated mol. ions produce I, which can undergo metastable decomposition to lose CO; kinetic-energy measurements for the latter reaction indicated that the majority of these I ions were also formed as PhOH ions.

Organic Mass Spectrometry published new progress about Mass spectra. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Recommanded Product: (2-Chloroethoxy)benzene.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Lin, Wei-Chuwan published the artcileDependence of vicinal H-H coupling constants in substituted ethanes on the potential function characteristics to internal rotation. Application to A2B2 PMR spectrum of nonsymmetrical 1,2-disubstituted ethanes, Application In Synthesis of 622-86-6, the main research area is nonsym disubstituted ethanes NMR; PMR nonsym disubstituted ethanes; coupling constant disubstituted ethanes; constant coupling disubstituted ethanes; disubstituted ethanes coupling constant; ethanes disubstituted coupling constant.

Based on rotational averaging, a theory governing the change of the vicinal coupling parameters L and N in the A2B2 PMR spectra of nonsym. 1,2-disubstituted ethanes, as evidenced in the studies of substituent effect and solvent effect, has been developed in terms of the potential function characteristics to internal rotation about the C-C bond. By taking the average over the entire period of dihedral angle with respect to an appropriate potential function for internal rotation of the compound, a refined Karplus equation for the vicinal H-H coupling constant as a function of dihedral angle, J = A cosΦ2 + B cosΦ + C, could yield the expression for L/A and (or) N/A in terms of hyperbolic Bessel functions which describes an explicit functional dependence of L and (or) N on both the ethane barrier and the maximum dipole interaction potential between the 2 bonds C-X and C-Y. These expressions enable one to determine the phys. parameters related to internal rotation upon measurement of L and (or) N from NMR spectrum. The determined energy difference between rotamers for several 1,2-disubstituted ethanes were found in good agreement with the literature values. Solvent effect on the A2B2 PMR spectrum is discussed on the light of the theory. The NMR exptl. relation N ∓ 1/3 |L| = A was derived from the above expressions. This latter relation enables one to tell whether the trans or the gauche isomer is more stable for the given compound from measurement on N and L with respect to the neat sample or in the medium of various solvents, and it also enables one to evaluate the value of A for each given compound

Journal of Chemical Physics published new progress about Conformation. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Application In Synthesis of 622-86-6.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Nagarajan, K. published the artcileQuest for anthelmintic agents. Part IV. Some analogs of bephenium and tetramisole, Formula: C8H9ClO, the main research area is anthelmintic bephenium tetramisole analog preparation.

Five biphenium analogs [N-(2-benzimidazolyl)methyl-N,N-dimethyl-N-(2-phenoxy)ethylammonium iodide, 2-(N-benzyl-8-quinoliniumoxy)ethyl-N,N-dimethyl-N-benzylammonium dibromide, I, II, and III and 2 tetramisole analogs [6-(2-benzothiazolyl)-2,3-dihydroimidazo[2,1-b]thiazole (IV) and 5-(2-benzothiazolyl[-2,3-dihydrothiazolo[2,1-a]imidazole] were prepared E.g., IV was prepared from 2-bromoacetylbenzothiazole, first by reaction with 2-aminothiazoline followed by heating the 3-(2-benzothiazolylcarbonylmethyl)thiazolidine-2-imine with dilute HBr. None of the 7 compounds were active against Necatur americanus infection in hamsters.

Indian Journal of Pharmaceutical Sciences published new progress about Anthelmintics. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Formula: C8H9ClO.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem