Month: December 2022

Fukui, Kosuke published the artcileNew-generation chemical tools for the manipulation of auxin biosynthesis, action, and transport, Synthetic Route of 33697-81-3, the publication is Methods in Molecular Biology (New York, NY, United States) (2019), 143-156, database is CAplus and MEDLINE.

Auxin is the master regulator for almost every aspect of plant growth and development. Small mol. inhibitors, fluorescently labeled mol., and hormone analogs on auxin biosynthesis, transport, and signaling, so-called auxin chem. tools, have been widely utilized to dissect physiol. functions of gene families in auxin biosynthesis, transport, and signaling. Auxin chem. tools can manipulate specific auxin-regulated events at any developmental stage. Chem. tools can modulate the function of orthologs of target proteins and also can overcome the redundant function of large family gene controlling auxinregulated response. On the other hand, chem. tool might induce the off-target effects at high concentration, if the chem. tool shows insufficient specificity on target proteins. This chapter describes a brief overview and practical application of the auxin chem. tools.

Methods in Molecular Biology (New York, NY, United States) published new progress about 33697-81-3. 33697-81-3 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Carboxylic acid,Benzene,Phenol, name is 3-Chloro-4-hydroxyphenylacetic acid, and the molecular formula is C8H7ClO3, Synthetic Route of 33697-81-3.

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

Duraisamy, Thirumalai published the artcileTransition metal halide compounds: 1. Octahedral hexatantalum halide clusters, Synthetic Route of 23616-79-7, the publication is Inorganic Syntheses (2014), 1-8, database is CAplus.

The preparation of octahedral hexatantalum halide clusters is described. Thus, reaction of TaCl₅ with Ga⁺GaCl₄^– in the presence of NaCl gave Na₄[Ta₆(μ-Cl)₁₂Cl₆] which on hydrolysis gave Ta₆(μ-Cl)₁₂Cl₂(OH₂)₄·4H₂O. Reaction of later complex with [N(CH₂Ph)Bu₃]Cl gave [N(CH₂Ph)Bu₃]₄[Ta₆(μ-Cl)₁₂Cl₂].

Inorganic Syntheses published new progress about 23616-79-7. 23616-79-7 belongs to chlorides-buliding-blocks, auxiliary class Phase Transfer Catalyst, name is N-Benzyl-N,N-dibutylbutan-1-aminium chloride, and the molecular formula is C19H34ClN, Synthetic Route of 23616-79-7.

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

Ghiani, S. published the artcileSynthesis, radiolabeling, and pre-clinical evaluation of [⁴⁴Sc]Sc138995-P-AAZTA conjugate PSMA inhibitor, a new tracer for high-efficiency imaging of prostate cancer, SDS of cas: 42074-68-0, the publication is European Journal of Nuclear Medicine and Molecular Imaging (2021), 48(8), 2351-2362, database is CAplus and MEDLINE.

The aim of this work was to demonstrate the suitability of AAZTA conjugated to PSMA inhibitor (B28110) labeled with scandium-44 as a new PET tracer for diagnostic imaging of prostate cancer. Nowadays, scandium-44 has received significant attention as a potential radionuclide with favorable characteristics for PET applications. A polyaminopolycarboxylate heptadentate ligand based on a 1,4-diazepine scaffold (AAZTA) has been thoroughly studied as chelator for Gd3+ ions for MRI applications. The excellent results of the equilibrium, kinetic, and labeling studies led to a preliminary assessment of the in vitro and in vivo behavior of [44Sc][Sc-(AAZTA)]- and two derivatives, i.e., [44Sc][Sc (CNAAZTA-BSA)] and [44Sc][Sc (CNAAZTA-cRGDfK)]. Results: B28110 was synthesized by hybrid approach, combining solid-phase peptide synthesis (SPPS) and solution chem. to obtain high purity (97%) product with an overall yield of 9%. Subsequently, the radioactive labeling was performed with scandium-44 produced from natural calcium target in cyclotron, in good radiochem. yields (RCY) under mild condition (pH 4, 298 K). Stability study in human plasma showed good RCP% of [44Sc]Sc-B28110 up to 24 h (94.32%). In vivo PET/MRI imaging on LNCaP tumor-bearing mice showed high tracer accumulation in the tumor regions as early as 20 min post-injection. Ex vivo biodistribution studies confirmed that the accumulation of 44Sc-PSMA-617 was two-fold lower than that of the radiolabeled B28110 probes. This work demonstrated the suitability of B28110 for the complexation with scandium-44 at room temperature and the high performance of the resulting new tracer based on AAZTA chelator for the diagnosis of prostate cancer using PET.

European Journal of Nuclear Medicine and Molecular Imaging published new progress about 42074-68-0. 42074-68-0 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Benzyl chloride,Benzene, name is 2-Chlorotrityl chloride, and the molecular formula is C19H14Cl2, SDS of cas: 42074-68-0.

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

Itsuno, Shinichi published the artcileSynthesis of chiral iridium complexes immobilized on amphiphilic polymers and their application to asymmetric catalysis, Product Details of C19H34ClN, the publication is Journal of Polymer Science, Part A: Polymer Chemistry (2014), 52(21), 3037-3044, database is CAplus.

This article details the enantioselective catalytic performance of crosslinked, polymer immobilized, Ir-based, chiral complexes for transfer hydrogenation of cyclic imines to chiral amines. Polymerization of the achiral vinyl monomer, divinylbenzene, and a polymerizable chiral 1,2-diamine monosulfonamide ligand followed by complexation with [IrCl₂Cp*]₂ affords the crosslinked polymeric chiral complex, which can be successfully applied to asym. transfer hydrogenation of cyclic imines. Polymeric catalysts prepared from amphiphilic achiral monomers have high catalytic activity in the reaction and can be used both in organic solvents and water to give chiral cyclic amines with a high level of enantioselectivity (up to 98% ee). The asym. reaction allows for reuse of the heterogeneous catalyst without any loss in activity or enantioselectivity over several runs. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2014.

Journal of Polymer Science, Part A: Polymer Chemistry published new progress about 23616-79-7. 23616-79-7 belongs to chlorides-buliding-blocks, auxiliary class Phase Transfer Catalyst, name is N-Benzyl-N,N-dibutylbutan-1-aminium chloride, and the molecular formula is C19H34ClN, Product Details of C19H34ClN.

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

Ahmed, Marawan published the artcileGPCR_LigandClassify.py; a rigorous machine learning classifier for GPCR targeting compounds, Computed Properties of 637-07-0, the publication is Scientific Reports (2021), 11(1), 9510, database is CAplus and MEDLINE.

The current study describes the construction of various ligand-based machine learning models to be used for drug-repurposing against the family of G-Protein Coupled Receptors (GPCRs). In building these models, we collected > 500,000 data points, encompassing exptl. measured mol. association data of > 160,000 unique ligands against > 250 GPCRs. These data points were retrieved from the GPCR-Ligand Association (GLASS) database. We have used diverse mol. featurization methods to describe the input mols. Multiple supervised ML algorithms were developed, tested and compared for their accuracy, F scores, as well as for their Matthews correlation coefficient scores (MCC). Our data suggest that combined with mol. fingerprinting, ensemble decision trees and gradient boosted trees ML algorithms are on the accuracy border of the rather sophisticated deep neural nets (DNNs)-based algorithms. On a test dataset, these models displayed an excellent performance, reaching a �90% classification accuracy. Addnl., we showcase a few examples where our models were able to identify interesting connections between known drugs from the Drug-Bank database and members of the GPCR family of receptors. Our findings are in excellent agreement with previously reported exptl. observations in the literature. We hope the models presented in this paper synergize with the currently ongoing interest of applying machine learning modeling in the field of drug repurposing and computational drug discovery in general.

Scientific Reports published new progress about 637-07-0. 637-07-0 belongs to chlorides-buliding-blocks, auxiliary class Inhibitor,Cell Cycle,PPAR, name is Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate, and the molecular formula is C12H15ClO3, Computed Properties of 637-07-0.

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

Maurya, Hardesh K. published the artcileSynthesis of 4-phenyl-5,6-dihydrobenzo[h]quinazolines and their evaluation as growth inhibitors of carcinoma cells, Application of 2-Chloro-N,N-dimethylpropan-1-amine hydrochloride, the publication is RSC Advances (2016), 6(22), 18607-18618, database is CAplus.

The synthesis of various benzo[h]quinazoline analogs (4a-f, 6a-d, 8a and 8b) was accomplished through the reaction of chalcone with guanidine. The synthesized compounds (4a-f, 6a-d, 8a and 8b) were screened for their anticancer potential against different cancer cells viz MCF-7, DLD1, A549, DU145 & FaDu cell lines. Compounds 4a, 6a-d & 8b showed significant anticancer activity in these cancer cell lines with a range of IC₅₀ values of 1.5-12.99 μM. A functional study of promising mol. 6d at 7 μM (at the IC₅₀ value) over 24 and 48 h showed that it possesses anticancer activity through triggering apoptosis. In a tubulin polymerization assay, 6d effectively inhibited tubulin polymerization with an IC₅₀ of 2.27 μM. In silico docking studies of 6d revealed that 6d has good affinity with an estrogen receptor as well as a tubulin protein on its β-sheet of the colchicines binding site.

RSC Advances published new progress about 4584-49-0. 4584-49-0 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Salt,Amine,Aliphatic hydrocarbon chain, name is 2-Chloro-N,N-dimethylpropan-1-amine hydrochloride, and the molecular formula is C5H13Cl2N, Application of 2-Chloro-N,N-dimethylpropan-1-amine hydrochloride.

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

Haydl, Alexander M. published the artcilePalladium-Catalyzed Methylation of Aryl, Heteroaryl, and Vinyl Boronate Esters, HPLC of Formula: 942069-73-0, the publication is Organic Letters (2019), 21(5), 1337-1341, database is CAplus and MEDLINE.

A method for the direct methylation of aryl, heteroaryl, and vinyl boronate esters is reported, involving the reaction of iodomethane with aryl-, heteroaryl-, and vinylboronate esters catalyzed by palladium and PtBu₂Me. This transformation occurs with a remarkably broad scope and is suitable for late-stage derivatization of biol. active compounds via the boronate esters. The unique capabilities of this method are demonstrated by combining carbon-boron bond-forming reactions with palladium-catalyzed methylation in a tandem transformation.

Organic Letters published new progress about 942069-73-0. 942069-73-0 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Boronic acid and ester,Benzene,Boronate Esters,Boronic Acids,Boronic acid and ester, name is 2-(3,5-Dichloro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane, and the molecular formula is C13H17BCl2O2, HPLC of Formula: 942069-73-0.

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

Boebel, Timothy A. published the artcileIridium-Catalyzed Preparation of Silylboranes by Silane Borylation and Their Use in the Catalytic Borylation of Arenes, Category: chlorides-buliding-blocks, the publication is Organometallics (2008), 27(22), 6013-6019, database is CAplus.

Silylboranes are versatile reagents for transition metal-catalyzed reactions of unsaturated organic mols. These reagents are typically prepared by the addition of a silyl lithium species to a boron electrophile. However, the need to generate anionic silane reagents limits the scope of silylboranes that can be readily obtained. Here, the synthesis of trialkylsilylboranes by borylation of silanes catalyzed by iridium complexes is described. The reaction of trialkylhydrosilanes with B₂pin₂ catalyzed by the combination of [Ir(OMe)cod]₂ and 4,4′-di-tert-butylbipyridine forms trialkylsilylboronic esters. In addition, these trialkylsilylboranes serve as boron sources for iridium-catalyzed borylation of aryl C-H bonds. In contrast to diboron reagents, the silylboranes react with methylarenes at both the aryl and Me C-H bonds.

Organometallics published new progress about 929626-16-4. 929626-16-4 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Boronic acid and ester,Benzene,Ether,Boronic Acids,Boronate Esters, name is 2-(3-Chloro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane, and the molecular formula is C13H18BClO3, Category: chlorides-buliding-blocks.

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

Pitts-McCoy, Anthony M. published the artcileGas-phase ion/ion chemistry as a probe for the presence of carboxylate groups in polypeptide cations, Product Details of C7H16ClNO2, the publication is Journal of the American Society for Mass Spectrometry (2019), 30(2), 329-338, database is CAplus and MEDLINE.

The reactivity of 1-hydroxybenzoyl triazole (HOBt) esters with the carboxylate functionality present in peptides is demonstrated in the gas phase with a doubly deprotonated dianion. The reaction forms an anhydride linkage at the carboxylate site. Upon ion trap collisional-induced dissociation (CID) of the modified peptide, the resulting spectrum shows a nominal loss of the mass of the reagent and a water mol. Analogous phenomenol. was also noted for model peptide cations that likely contain zwitterionic/salt-bridged motifs in reactions with a neg. charged HOBt ester. Control experiments indicate that a carboxylate group is the likely reactive site, rather than other possible nucleophilic sites present in the peptide. These observations suggest that HOBt ester chem. may be used as a chem. probe for the presence and location of carboxylate groups in net pos. charged polypeptide ions. As an illustration, deprotonated sulfobenzoyl HOBt was reacted with the [M+7H]⁷⁺ ion of ubiquitin. The ion was shown to react with the reagent and CID of the covalent reaction product yielded an abundant [M+6H-H₂O]⁶⁺ ion. Comparison of the CID product ion spectrum of this ion with that of the water loss product generated from CID of the unmodified [M+6H]⁶⁺ ion revealed the glutamic acid at residue 64 as a reactive site, suggesting that it is present in the deprotonated form.

Journal of the American Society for Mass Spectrometry published new progress about 6249-56-5. 6249-56-5 belongs to chlorides-buliding-blocks, auxiliary class Phase Transfer Catalyst,Inhibitor,Natural product, name is 3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride, and the molecular formula is C7H16ClNO2, Product Details of C7H16ClNO2.

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

Kinnear, A. M. published the artcileComposition of mustard gas made by the Levinstein process, HPLC of Formula: 1002-41-1, the publication is Journal of the Society of Chemical Industry, London, Transactions and Communications (1948), 107-10, database is CAplus.

cf. Fuson, et al., C.A. 41, 689g. A sample of Levinstein mustard gas was found to contain 61.4% S(CH₂CH₂Cl)₂ (I), m. 14.45°; 4.3% S₂(CH₂CH₂Cl)₂ (II), colorless liquid, m. 0.2°, b_0.3 90-2°; 17.4% S₃(CH₂CH₂Cl)₂ (III), m. 27°, b_0.3 110-12°; 10.7% S (free and combined with III); 6.2% tars and exptl. losses. I, II, and III were synthesized as follows: HOCH₂CH₂Cl and Na₂S₄ gave S(C₂H₄OH)₂, S₂(C₂H₄OH)₂, and S₃(C₂H₄OH)₂. These products and HCl gave I, II, and III, resp. On boiling with NaI in MeOH, II gave S₂(CH₂CH₂I)₂, m. 42°. II and PhONa in alc. gave S₂(CH₂CH₂OPh)₂, m. 96°. The labile polysulfide (IV) (S combined with III), upon boiling in Me₂CO formed S and III. IV was synthesized by heating 1 g. mol. III with 3 g. atoms rhombic S at 110° for several hrs. Since I or II do not form polysulfides on heating with S, it is thought that IV has a structure of the type (ClCH₂CH₂S)₂S→S→Sâ†?or(ClCH₂CH₂S)₂Sâ†?sub>S→Sâ†?/sub>→S→Sâ†?

Journal of the Society of Chemical Industry, London, Transactions and Communications published new progress about 1002-41-1. 1002-41-1 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is 1,2-Bis(2-chloroethyl)disulfane, and the molecular formula is C4H8Cl2S2, HPLC of Formula: 1002-41-1.

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