Ruelas-Alvarez, Glenda Y.’s team published research in European Journal of Inorganic Chemistry in 2019 | CAS: 371766-08-4

European Journal of Inorganic Chemistry published new progress about 371766-08-4. 371766-08-4 belongs to isoquinoline, auxiliary class Isoquinoline,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is Isoquinolin-5-ylboronic acid, and the molecular formula is C9H8BNO2, Formula: C9H8BNO2.

Ruelas-Alvarez, Glenda Y. published the artcileExploration of the Luminescence Properties of Organic Phosphate Salts of 3-Quinoline- and 5-Isoquinolineboronic Acid, Formula: C9H8BNO2, the publication is European Journal of Inorganic Chemistry (2019), 2019(22), 2707-2724, database is CAplus.

3-Quinoline- and 5-isoquinolineboronic acids (3QBA and 5IQBA) were combined with 1-naphthyl and di-Ph phosphate (1NP and DPP) to give three crystalline mol. salts of 1:1 stoichiometric composition, viz., 3QBA–1NP, 5IQBA–1NP and 3QBA–DPP. The products were characterized by elemental anal., single-crystal x-ray diffraction studies, IR spectroscopy, luminescence spectroscopy and TG-DSC measurements. The anal. of the solid-state structures revealed that the mol. components are linked by strong charge-assisted hydrogen bonds forming heterodimeric synthons of the type B(OH)2···–O2P and N+-H···O(P). In addition, the hydrogen phosphate salts derived from 1NP exhibit the homodimeric P(O)OH···O(HO)P synthon. The aggregates formed through the above-mentioned hydrogen bonding motifs are further connected through π···π interactions, which involve mainly the aromatic rings of the quinolinium/isoquinolinium cations. The crystal structure analyses were accomplished by Hirshfeld surface analyses and the associated 2D fingerprint plots, illustrating the similarities and differences of the three salts more concisely. Solid-state photoluminescence spectroscopy of the title compounds showed emission in the blue region with an extraordinary high quantum yield (Φf = 98 %) for compound 3QBA–DPP.

European Journal of Inorganic Chemistry published new progress about 371766-08-4. 371766-08-4 belongs to isoquinoline, auxiliary class Isoquinoline,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is Isoquinolin-5-ylboronic acid, and the molecular formula is C9H8BNO2, Formula: C9H8BNO2.

Referemce:
https://en.wikipedia.org/wiki/Isoquinoline,
Isoquinoline | C9H7N – PubChem

 

Desage-El Murr, Marine’s team published research in Bioorganic & Medicinal Chemistry Letters in 18 | CAS: 371766-08-4

Bioorganic & Medicinal Chemistry Letters published new progress about 371766-08-4. 371766-08-4 belongs to isoquinoline, auxiliary class Isoquinoline,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is Isoquinolin-5-ylboronic acid, and the molecular formula is C9H8BNO2, Application of Isoquinolin-5-ylboronic acid.

Desage-El Murr, Marine published the artcile8-Biarylchromen-4-one inhibitors of the DNA-dependent protein kinase (DNA-PK), Application of Isoquinolin-5-ylboronic acid, the publication is Bioorganic & Medicinal Chemistry Letters (2008), 18(17), 4885-4890, database is CAplus and MEDLINE.

The synthesis and biol. evaluation of libraries of 8-biarylchromen-4-ones enabled the elucidation of structure-activity relationships for inhibition of the DNA-dependent protein kinase (DNA-PK), with 8-(3-(thiophen-2-yl)phenyl)chromen-4-one and 8-(3-(thiophen-3-yl)phenyl)chromen-4-one being especially potent inhibitors.

Bioorganic & Medicinal Chemistry Letters published new progress about 371766-08-4. 371766-08-4 belongs to isoquinoline, auxiliary class Isoquinoline,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is Isoquinolin-5-ylboronic acid, and the molecular formula is C9H8BNO2, Application of Isoquinolin-5-ylboronic acid.

Referemce:
https://en.wikipedia.org/wiki/Isoquinoline,
Isoquinoline | C9H7N – PubChem

 

Gleave, Robert J.’s team published research in Bioorganic & Medicinal Chemistry Letters in 20 | CAS: 371766-08-4

Bioorganic & Medicinal Chemistry Letters published new progress about 371766-08-4. 371766-08-4 belongs to isoquinoline, auxiliary class Isoquinoline,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is Isoquinolin-5-ylboronic acid, and the molecular formula is C9H8BNO2, Product Details of C9H8BNO2.

Gleave, Robert J. published the artcileSynthesis and evaluation of 3-amino-6-aryl-pyridazines as selective CB2 agonists for the treatment of inflammatory pain, Product Details of C9H8BNO2, the publication is Bioorganic & Medicinal Chemistry Letters (2010), 20(2), 465-468, database is CAplus and MEDLINE.

A series of 3-amino-6-aryl-pyridazines have been identified as CB2 agonists with high efficacy and selectivity against the CB1 receptor. Details of the investigation of structure-activity relationships (SAR) are disclosed, which led to the identification of pyridazine analog I, a compound with high potency in an in vivo model of inflammatory pain.

Bioorganic & Medicinal Chemistry Letters published new progress about 371766-08-4. 371766-08-4 belongs to isoquinoline, auxiliary class Isoquinoline,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is Isoquinolin-5-ylboronic acid, and the molecular formula is C9H8BNO2, Product Details of C9H8BNO2.

Referemce:
https://en.wikipedia.org/wiki/Isoquinoline,
Isoquinoline | C9H7N – PubChem

 

Molander, Gary A.’s team published research in Organic Letters in 12 | CAS: 371766-08-4

Organic Letters published new progress about 371766-08-4. 371766-08-4 belongs to isoquinoline, auxiliary class Isoquinoline,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is Isoquinolin-5-ylboronic acid, and the molecular formula is C9H8BNO2, Synthetic Route of 371766-08-4.

Molander, Gary A. published the artcileNickel-catalyzed C-O activation of phenol derivatives with potassium heteroaryltrifluoroborates, Synthetic Route of 371766-08-4, the publication is Organic Letters (2010), 12(18), 4022-4025, database is CAplus and MEDLINE.

A general method based on nickel-catalyzed C-O activation of various phenol derivatives with potassium (hetero)aryltrifluoroborates has been developed. A large number of heterobiaryls can be easily obtained with yields up to 99% using methanesulfonate cross-coupling partners.

Organic Letters published new progress about 371766-08-4. 371766-08-4 belongs to isoquinoline, auxiliary class Isoquinoline,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is Isoquinolin-5-ylboronic acid, and the molecular formula is C9H8BNO2, Synthetic Route of 371766-08-4.

Referemce:
https://en.wikipedia.org/wiki/Isoquinoline,
Isoquinoline | C9H7N – PubChem

 

Favalli, Nicholas’s team published research in Bioorganic & Medicinal Chemistry in 41 | CAS: 371766-08-4

Bioorganic & Medicinal Chemistry published new progress about 371766-08-4. 371766-08-4 belongs to isoquinoline, auxiliary class Isoquinoline,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is Isoquinolin-5-ylboronic acid, and the molecular formula is C9H8BNO2, Formula: C9H8BNO2.

Favalli, Nicholas published the artcileLarge screening of DNA-compatible reaction conditions for Suzuki and Sonogashira cross-coupling reactions and for reverse amide bond formation, Formula: C9H8BNO2, the publication is Bioorganic & Medicinal Chemistry (2021), 116206, database is CAplus and MEDLINE.

Progress in DNA-encoded chem. library synthesis and screening crucially relies on the availability of DNA-compatible reactions, which proceed with high yields and excellent purity for a large number of possible building blocks. In the past, exptl. conditions have been presented for the execution of Suzuki and Sonogashira cross-coupling reactions on-DNA. In this article, our aim was to optimize Suzuki and Sonogashira reactions, comparing our results to previously published procedures. We have tested the performance of improved conditions using 606 building blocks (including boronic acids, pinacol boranes and terminal alkynes), achieving >70% conversion for 84% of the tested mols. Moreover, we describe efficient exptl. conditions for the on-DNA synthesis of amide bonds, starting from DNA derivatives carrying a carboxylic acid moiety and 300 primary, secondary and aromatic amines, as amide bonds are frequently found in DNA-encoded chem. libraries thanks to their excellent DNA compatibility.

Bioorganic & Medicinal Chemistry published new progress about 371766-08-4. 371766-08-4 belongs to isoquinoline, auxiliary class Isoquinoline,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is Isoquinolin-5-ylboronic acid, and the molecular formula is C9H8BNO2, Formula: C9H8BNO2.

Referemce:
https://en.wikipedia.org/wiki/Isoquinoline,
Isoquinoline | C9H7N – PubChem

 

Zhao, Yujun’s team published research in Journal of Medicinal Chemistry in 60 | CAS: 371766-08-4

Journal of Medicinal Chemistry published new progress about 371766-08-4. 371766-08-4 belongs to isoquinoline, auxiliary class Isoquinoline,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is Isoquinolin-5-ylboronic acid, and the molecular formula is C12H15ClO3, COA of Formula: C9H8BNO2.

Zhao, Yujun published the artcileStructure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor, COA of Formula: C9H8BNO2, the publication is Journal of Medicinal Chemistry (2017), 60(9), 3887-3901, database is CAplus and MEDLINE.

A series of 9H-pyrimido[4,5-b]indole-containing compounds was designed and synthesized to obtain potent and orally bioavailable BET inhibitors. By incorporation of an indole or a quinoline moiety to the 9H-pyrimido[4,5-b]indole core, we identified a series of small mols. showing high binding affinities to BET proteins and low nanomolar potencies in inhibition of cell growth in acute leukemia cell lines. One such compound, 4-(6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (I) has excellent microsomal stability and good oral pharmacokinetics in rats and mice. Orally administered, I achieves significant antitumor activity in the MV4;11 leukemia and MDA-MB-231 triple-neg. breast cancer xenograft models in mice. Determination of the cocrystal structure of I with BRD4 BD2 provides a structural basis for its high binding affinity to BET proteins. Testing its binding affinities against other bromodomain-containing proteins shows that I is a highly selective inhibitor of BET proteins. These data show that I is a potent, selective, and orally active BET inhibitor.

Journal of Medicinal Chemistry published new progress about 371766-08-4. 371766-08-4 belongs to isoquinoline, auxiliary class Isoquinoline,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is Isoquinolin-5-ylboronic acid, and the molecular formula is C12H15ClO3, COA of Formula: C9H8BNO2.

Referemce:
https://en.wikipedia.org/wiki/Isoquinoline,
Isoquinoline | C9H7N – PubChem

 

Gavezzotti, Angelo’s team published research in Journal of Applied Crystallography in 2019-12-01 | CAS: 598-50-5

Journal of Applied Crystallography published new progress about Bond angle (hydrogen bond). 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, Application of 1-Methylurea.

Gavezzotti, Angelo published the artcileMolecular dynamics simulation of organic crystals: introducing the CLP-dyncry environment, Application of 1-Methylurea, the main research area is organic crystal Coulomb potential hydrogen bond radial distribution function.

The CLP-dyncry mol. dynamics (MD) program suite and force field environment is introduced and validated with its ad hoc features for the treatment of organic crystalline matter. The package, stemming from a preliminary implementation on organic liquids (Gavezzotti & Lo Presti, 2019), includes modules for the preliminary generation of mol. force field files from ab initio derived force constants, and for the preparation of crystalline simulation boxes from general crystallog. information, including Cambridge Structural Database CIFs. The intermol. potential is the atom-atom Coulomb-London-Pauli force field, well tested as calibrated on sublimation enthalpies of organic crystals. These products are then submitted to a main MD module that drives the time integration and produces dynamic information in the form of coordinate and energy trajectories, which are in turn processed by several kinds of crystal-oriented analytic modules. The whole setup is tested on a variety of bulk crystals of rigid, non-rigid and hydrogen-bonded compounds for the reproduction of radial distribution functions and of crystal-specific collective orientational variables against X-ray data. In a series of parallel tests, some advantages of a dedicated program as opposed to software more oriented to biomol. simulation (Gromacs) are highlighted. The different and improved view of crystal packing that results from joining static structural information from X-ray anal. with dynamic upgrades is also pointed out. The package is available for free distribution with I/O examples and Fortran source codes.

Journal of Applied Crystallography published new progress about Bond angle (hydrogen bond). 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, Application of 1-Methylurea.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

 

Ankudinov, Nikita M.’s team published research in Angewandte Chemie, International Edition in 2021-08-16 | CAS: 104-01-8

Angewandte Chemie, International Edition published new progress about Amination, stereoselective. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Recommanded Product: 4-Methoxyphenylacetic acid.

Ankudinov, Nikita M. published the artcileSynthesis of Rhodium Complexes with Chiral Diene Ligands via Diastereoselective Coordination and Their Application in the Asymmetric Insertion of Diazo Compounds into E-H Bonds, Recommanded Product: 4-Methoxyphenylacetic acid, the main research area is rhodium chiral diene complex preparation catalyst borylation silylation amination; crystal structure rhodium chiral fluorobenzobarrelene diene dimeric complex; mol structure rhodium chiral fluorobenzobarrelene diene dimeric complex; borane silane asym insertion diazoester diene rhodium catalyst; DFT calculations; carbene insertion; diene ligands; rhodium complexes.

A new method for the synthesis of chiral diene Rh catalysts is introduced. The readily available racemic tetrafluorobenzobarrelene complexes [(R2-TFB)RhCl]2 were separated into two enantiomers via selective coordination of one of them with the auxiliary S-salicyl-oxazoline ligand. One of the resulting chiral complexes with an exceptionally bulky diene ligand [(R,R-iPr2-TFB)RhCl]2 was an efficient catalyst for the asym. insertion of diazoesters into B-H and Si-H bonds giving the functionalized organoboranes and silanes with high yields (79-97%) and enantiomeric purity (87-98% ee). The stereoselectivity of separation via auxiliary ligand and that of the catalytic reaction was predicted by DFT calculations

Angewandte Chemie, International Edition published new progress about Amination, stereoselective. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Recommanded Product: 4-Methoxyphenylacetic acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

 

Su, Yuan-Hsiao’s team published research in Bioorganic & Medicinal Chemistry Letters in 2011-03-01 | CAS: 117-96-4

Bioorganic & Medicinal Chemistry Letters published new progress about Amidation (vs bioactivity). 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Application In Synthesis of 117-96-4.

Su, Yuan-Hsiao published the artcileSolution-phase parallel synthesis and screening of anti-tumor activities from fenbufen and ethacrynic acid libraries, Application In Synthesis of 117-96-4, the main research area is solution phase parallel synthesis fenbufen ethacrynic acid library preparation; amidation fenbufen ethacrynic amine carboxylic acid reactant; fenbufen ethacrynic acid library preparation antitumor agent.

The derivatives with fenbufen and ethacrynic acid core compounds was synthesized through a facial preparation of 1-amino-4-azidobutane. The subsequent coupling with 102 members of carboxylic acids afforded amide products. The in situ screening using colorimetric assay with 3-(4.5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide showed that fenbufen but not ethacrynic acid Bu amide members displayed the cytotoxicities to tumor cells substantially, including two human cell lines (MCF7 and A549) and two murine cell lines (C26 and TRAMP-C1). Three fenbufen analogs, e.g. I, II and III, were found to have a good anti-tumor activity comparable to cisplatin.

Bioorganic & Medicinal Chemistry Letters published new progress about Amidation (vs bioactivity). 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Application In Synthesis of 117-96-4.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

 

Gonder, Zeren Beril’s team published research in Environmental Science and Pollution Research in 2021-04-30 | CAS: 117-96-4

Environmental Science and Pollution Research published new progress about Achromobacter xylosoxidans. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Safety of Diatrizoic Acid.

Gonder, Zeren Beril published the artcileDetailed characterization, antibiotic resistance and seasonal variation of hospital wastewater, Safety of Diatrizoic Acid, the main research area is micro pollutant antibiotic resistance hospital wastewater; Antibiotic resistance; Characterization; Hospital wastewater; Micro-pollutants; Seasonal variation.

This study investigates the presence of the different classes of micro-pollutants such as pharmaceutical active compounds (PhACs) (20 antibiotics, 8 analgesics and anti-inflammatories, 5 cytostatic agents, 7 β-blockers, 4 lipid regulators, 13 psychiatrics, 1 antidiabetic, 1 receptor antagonist, 1 local anesthetic, 1 antihypertensive and their 5 metabolites), hormones (8 compounds), X-ray contrast agents (6 compounds), benzotriazoles (3 compounds) and pesticides (6 compounds), and antibiotic resistance in hospital wastewater (HWW) of a medical faculty in Istanbul, Turkey. In addition, the seasonal variations of the selected PhACs and X-ray contrast agents and antibiotic resistance were evaluated for 2 years in a total of eight samples. In the PhACs, sulfamethoxazole and its metabolite (4 N-acethyl-sulfamethoxazole) in the antibiotic group and paracetamol in the analgesic and anti-inflammatory group were found at 100% of frequency and the highest concentrations as 35, 43 and 210μg/L, resp. The mean concentrations of psychiatric compounds were found less than 0.25μg/L except carbamazepine (1.36μg/L). Bisphenol A in hormone group had the highest concentration up to 14μg/L. In the hormone group compounds, 17-α-Ethinylestradiol and 17-β-Estradiol were detected at lower mean concentrations of 0.2 and 0.05μg/L, resp. 1H-benzotriazole had the highest concentration with the mean concentration of 24.8μg/L in benzotriazole group compounds The compounds in X-ray contrast agents group were noted as compounds detected at the highest concentration in HWW up to 3000μg/L. Antibiotic resistance against azithromycin, clindamycin and trimethoprim-sulfamethoxazole antibiotics was observed around 50% in the winter period. The seasonal variation was detected for the most of the investigated PhACs, especially in antibiotic group which was in line with those significant differences in antibiotic resistance rates in the studied antibiotics between winter and summer seasons.

Environmental Science and Pollution Research published new progress about Achromobacter xylosoxidans. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Safety of Diatrizoic Acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem