Month: October 2022

Le, Thuy G.; Kundu, Abhijit; Ghoshal, Atanu; Nguyen, Nghi H.; Preston, Sarah; Jiao, Yaqing; Ruan, Banfeng; Xue, Lian; Huang, Fei; Keiser, Jennifer; Hofmann, Andreas; Chang, Bill C. H.; Garcia-Bustos, Jose; Jabbar, Abdul; Wells, Timothy N. C.; Palmer, Michael J.; Gasser, Robin B.; Baell, Jonathan B. published the artcile< Optimization of Novel 1-Methyl-1H-Pyrazole-5-carboxamides Leads to High Potency Larval Development Inhibitors of the Barber's Pole Worm>, HPLC of Formula: 887266-99-1, the main research area is methylpyrazolecarboxamide larva development inhibitor Barber pole worm.

A phenotypic screen of a diverse library of small mols. for inhibition of the development of larvae of the parasitic nematode Haemonchus contortus led to the identification of a 1-methyl-1H-pyrazole-5-carboxamide derivative with an IC50 of 0.29 μM. Medicinal chem. optimization targeted modifications on the left-hand side (LHS), middle section, and right-hand side (RHS) of the scaffold to elucidate the structure-activity relation (SAR). Strong SAR allowed for the iterative and directed assembly of a focus set of 64 analogs, from which compound 60 was identified as the most potent compound, inhibiting the development of the fourth larval (L4) stage with an IC50 of 0.01 μM. In contrast, only 18% inhibition of the mammary epithelial cell line MCF10A viability was observed, even at concentrations as high as 50 μM.

Journal of Medicinal Chemistry published new progress about Haemonchus contortus. 887266-99-1 belongs to class iodides-buliding-blocks, and the molecular formula is C7H3FIN, HPLC of Formula: 887266-99-1.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Boddaert, Thomas; Francois, Cyril; Mistico, Laetitia; Querolle, Olivier; Meerpoel, Lieven; Angibaud, Patrick; Durandetti, Muriel; Maddaluno, Jacques published the artcile< Anionic Access to Silylated and Germylated Binuclear Heterocycles>, Formula: C5H4INO, the main research area is silylated germylated binuclear heterocycle preparation; cyclization; heterocycles; lithium; reaction mechanisms; rearrangement.

A simple access to silylated and germylated binuclear heterocycles, based on an original anionic rearrangement, is described. A set of electron-rich and electron-poor silylated aromatic and heteroaromatic substrates were tested to understand the mechanism and the factors controlling this rearrangement, in particular its regioselectivity. This parameter was shown to follow the rules proposed before from a few examples. Then, the effect of the substituents borne by the silicon itself, in particular the selectivity of the ligand transfer, was studied. Addnl., this chem. was extended to germylated substrates. A hypervalent germanium species, comparable to the putative intermediate proposed with silicon, seems to be involved. However, a pathway implicating the elimination of LiCH2Cl was observed for the first time with this element, leading to unexpected products of the benzo-oxa (or benzo-aza) germol-type.

Chemistry – A European Journal published new progress about Heterocyclic compounds Role: SPN (Synthetic Preparation), PREP (Preparation) (silicon and germanium). 188057-20-7 belongs to class iodides-buliding-blocks, and the molecular formula is C5H4INO, Formula: C5H4INO.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Yannacone, Seth; Oliveira, Vytor; Verma, Niraj; Kraka, Elfi published the artcile< A continuum from halogen bonds to covalent bonds: where do λ3 iodanes fit?>, Product Details of C9H10FIO, the main research area is iodane halogen bond order atomic charge substituent effect.

The intrinsic bonding nature of λ3-iodanes was investigated to determine where its hypervalent bonds fit along the spectrum between halogen bonding and covalent bonding. D. functional theory with an augmented Dunning valence triple zeta basis set (ωB97X-D/aug-cc-pVTZ) coupled with vibrational spectroscopy was utilized to study a diverse set of 34 hypervalent iodine compounds This level of theory was rationalized by comparing computational and exptl. data for a small set of closely-related and well-studied iodine mols. and by a comparison with CCSD(T)/aug-cc-pVTZ results for a subset of the investigated iodine compounds Axial bonds in λ3 -iodanes fit between the three-center four-electron bond, as observed for the trihalide species IF-2 and the covalent FI mol. The equatorial bonds in λ3 -iodanes are of a covalent nature. We explored how the equatorial ligand and axial substituents affect the chem. properties of λ3 -iodanes by analyzing natural bond orbital charges, local vibrational modes, the covalent/electrostatic character, and the three-center four-electron bonding character. In summary, our results show for the first time that there is a smooth transition between halogen bonding → 3c-4e bonding in trihalides → 3c-4e bonding in hypervalent iodine compounds → covalent bonding, opening a manifold of new avenues for the design of hypervalent iodine compounds with specific properties.

Inorganics published new progress about Atomic charge. 1391728-13-4 belongs to class iodides-buliding-blocks, and the molecular formula is C9H10FIO, Product Details of C9H10FIO.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Abudken, Ahmed M. H.; Hope, Eric G.; Singh, Kuldip; Stuart, Alison M. published the artcile< Fluorinations of unsymmetrical diaryliodonium salts containing ortho-sidearms; influence of sidearm on selectivity>, Synthetic Route of 1391728-13-4, the main research area is arene fluoroiodane fluorination; fluoroarene preparation.

Activated aromatics were reacted with two different fluoroidoane reagents in the presence of triflic acid to prepare only the para-substituted diaryliodonium salts. With fluoroiodane the unsym. diaryliodonium salts contained an ortho-propan-2-ol sidearm, whereas the alc. sidearm was eliminated to form an ortho-styrene sidearm in the reaction with fluoroiodane. Only the diaryliodonium salts containing a styrene sidearm were fluorinated successfully to deliver para-fluorinated aromatics in good yields.

Organic & Biomolecular Chemistry published new progress about Aromatic hydrocarbons Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 1391728-13-4 belongs to class iodides-buliding-blocks, and the molecular formula is C9H10FIO, Synthetic Route of 1391728-13-4.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Burt, Michael; Amini, Kasra; Lee, Jason W. L.; Christiansen, Lars; Johansen, Rasmus R.; Kobayashi, Yuki; Pickering, James D.; Vallance, Claire; Brouard, Mark; Stapelfeldt, Henrik published the artcile< Communication: Gas-phase structural isomer identification by Coulomb explosion of aligned molecules>, Category: iodides-buliding-blocks, the main research area is gas phase structure difluoroiodobenzene dihydroxybromobenzene; femtosecond laser induced coulomb explosion.

The gas-phase structures of four difluoroiodobenzene and two dihydroxybromobenzene isomers were identified by correlating the emission angles of at. fragment ions created, following femtosecond laser-induced Coulomb explosion. The structural determinations were facilitated by confining the most polarizable axis of each mol. to the detection plane prior to the Coulomb explosion event using one-dimensional laser-induced adiabatic alignment. For a mol. target consisting of two difluoroiodobenzene isomers, each constituent structure could addnl. be singled out and distinguished. (c) 2018 American Institute of Physics.

Journal of Chemical Physics published new progress about Dissociative photoionization, coulomb explosion. 2265-92-1 belongs to class iodides-buliding-blocks, and the molecular formula is C6H3F2I, Category: iodides-buliding-blocks.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Battisti, Umberto M.; Garcia-Vazquez, Rocio; Svatunek, Dennis; Herrmann, Barbara; Loffler, Andreas; Mikula, Hannes; Herth, Matthias Manfred published the artcile< Synergistic Experimental and Computational Investigation of the Bioorthogonal Reactivity of Substituted Aryltetrazines>, COA of Formula: C7H3FIN, the main research area is bioorthogonal reactivity substituted aryltetrazine inverse electron demand Diels Alder.

Tetrazines (Tz) have been applied as bioorthogonal agents for various biomedical applications, including pretargeted imaging approaches. In radioimmunoimaging, pretargeting increases the target-to-background ratio while simultaneously reducing the radiation burden. We have recently reported a strategy to directly 18F-label highly reactive tetrazines based on a 3-(3-fluorophenyl)-Tz core structure. Herein, we report a kinetic study on this versatile scaffold. A library of 40 different tetrazines was prepared, fully characterized, and investigated with an emphasis on second-order rate constants for the reaction with trans-cyclooctene (TCO). Our results reveal the effects of various substitution patterns and moreover demonstrate the importance of measuring reactivities in the solvent of interest, as click rates in different solvents do not necessarily correlate well. In particular, we report that tetrazines modified in the 2-position of the Ph substituent show high intrinsic reactivity toward TCO, which is diminished in aqueous systems by unfavorable solvent effects. The obtained results enable the prediction of the bioorthogonal reactivity and thereby facilitate the development of the next generation of substituted aryltetrazines for in vivo applications.

Bioconjugate Chemistry published new progress about Aromatic nitriles Role: PEP (Physical, Engineering or Chemical Process), PRP (Properties), RCT (Reactant), SPN (Synthetic Preparation), PROC (Process), RACT (Reactant or Reagent), PREP (Preparation). 887266-99-1 belongs to class iodides-buliding-blocks, and the molecular formula is C7H3FIN, COA of Formula: C7H3FIN.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Sun, Zenghui; Xue, Shilin; Zhang, Yining; Xin, Shiyang; Guo, Ran; Shi, Xiaowei; Fu, Yan; Guo, Huicai; Liu, Yi; Wang, Lei published the artcile< λ3-Iodane/Lewis Acid Mediated Intramolecular Cross-Nucleophile Coupling of β-Amino Acrylates: Chemodivergent Syntheses of Indole Alkaloidal Frameworks>, COA of Formula: C9H10FIO, the main research area is indole alkaloidal framework chemodivergent synthesis; amino acrylate intramol cross nucleophile coupling Lewis acid catalyst.

Herein, an unprecedented intramol. cross-nucleophile coupling strategy of indole tethered β-amino acrylates using a catalyst system combining λ3-iodanes and Lewis acids to achieve the chemodivergent synthesis of three unique alkaloid skeletons is reported. It was worth noting that the acquisition of spiroindolenines and azepino[4,5-b]indole derivatives was switchable with choice of the Lewis acids. Moreover, the polycyclic spiroindolines containing a lactone fragment could also be accessed for the first time via cross-nucleophile coupling cascade intramol. condensation sequence.

Organic Letters published new progress about Alkaloids Role: SPN (Synthetic Preparation), PREP (Preparation). 1391728-13-4 belongs to class iodides-buliding-blocks, and the molecular formula is C9H10FIO, COA of Formula: C9H10FIO.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Zhao, Ruyan; Sabatini, Randy P.; Zhu, Tong; Wang, Sasa; Morteza Najjarian, Amin; Johnston, Andrew; Lough, Alan J.; Hoogland, Sjoerd; Sargent, Edward H.; Seferos, Dwight S. published the artcile< Rigid Conjugated Diamine Templates for Stable Dion-Jacobson-Type Two-Dimensional Perovskites>, HPLC of Formula: 887266-99-1, the main research area is Dion Jacobson 2D perovskite diamine organic ligand thermal stability.

Hybrid organic-inorganic perovskites (HOIPs) have garnered widespread interest, yet stability remains a critical issue that limits their further application. Compared to their three-dimensional (3D) counterparts, two-dimensional (2D)-HOIPs exhibit improved stability. 2D-HOIPs are also appealing because their structural and optical properties can be tuned according to the choice of organic ligand, with monovalent or divalent ligands forming Ruddlesden-Popper (RP) or Dion-Jacobson (DJ)-type 2D perovskites, resp. Unlike RP-type 2D perovskites, DJ-type 2D perovskites do not contain a van der Waals gap between the 2D layers, leading to improved stability. However, bifunctional organic ligands currently used to develop DJ-type 2D perovskites are limited to com. available aliphatic and single-ring aromatic ammonium cations. Large conjugated organic ligands are in demand for their semiconducting properties and their potential to improve materials stability further. In this manuscript, we report the design and synthesis of a new set of larger conjugated diamine ligands and their incorporation into DJ-type 2D perovskites. Compared with analogous RP-type 2D perovskites, DJ 2D perovskites reported here show blue-shifted, narrower emissions and significantly improved stability. By changing the structure of rings (benzene vs thiophene) and substituents, we develop structure-property relationships, finding that fluorine substitution enhances crystallinity. Single-crystal structure anal. and d. functional theory calculations indicate that these changes are due to strong electrostatic interactions between the organic templates and inorganic layers as well as the rigid backbone and strong π-π interaction between the organic ligands themselves. These results illustrate that targeted engineering of the diamine ligands can enhance the stability of DJ-type 2D perovskites.

Journal of the American Chemical Society published new progress about Acoustic phonon. 887266-99-1 belongs to class iodides-buliding-blocks, and the molecular formula is C7H3FIN, HPLC of Formula: 887266-99-1.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Schramm, Simon; Agnetta, Luca; Bermudez, Marcel; Gerwe, Hubert; Irmen, Matthias; Holze, Janine; Littmann, Timo; Wolber, Gerhard; Traenkle, Christian; Decker, Michael published the artcile< Novel BQCA- and TBPB-derived M1 receptor hybrid ligands: orthosteric carbachol differentially regulates partial agonism>, Safety of tert-Butyl (3-iodopropyl)carbamate, the main research area is BQCA TBPB carbachol muscarinic M1 agonist; GPCRs; allostery; dualsteric ligands; muscarinic receptors; partial agonists.

Recently, investigations of the complex mechanisms of allostery have led to a deeper understanding of G protein-coupled receptor (GPCR) activation and signaling processes. In this context, muscarinic acetylcholine receptors (mAChRs) are highly relevant due to their exemplary role in the study of allosteric modulation. In this work, we compare and discuss two sets of putatively dualsteric ligands, which were designed to connect carbachol to different types of allosteric ligands. We chose derivatives of TBPB [1-(1′-(2-tolyl)-1,4′-bipiperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one] as M1-selective putative bitopic ligands, and derivatives of benzyl quinolone carboxylic acid (BQCA) as an M1 pos. allosteric modulator, varying the distance between the allosteric and orthosteric building blocks. Luciferase protein complementation assays demonstrated that linker length must be carefully chosen to yield either agonist or antagonist behavior. These findings may help to design biased signaling and/or different extents of efficacy.

ChemMedChem published new progress about Homo sapiens. 167479-01-8 belongs to class iodides-buliding-blocks, and the molecular formula is C8H16INO2, Safety of tert-Butyl (3-iodopropyl)carbamate.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com