Day: November 21, 2022

Shcherbakov, Dmitriy published the artcileDesign and Evaluation of Bispidine-Based SARS-CoV-2 Main Protease Inhibitors, Safety of 1,5-Diphenyl-1H-pyrazole-3-carboxylic acid, the publication is ACS Medicinal Chemistry Letters (2022), 13(1), 140-147, database is CAplus and MEDLINE.

For the first time, derivatives of 3,7-diazabicyclo[3.3.1]nonane (bispidine) were proposed as potential inhibitors of the SARS-CoV-2 main viral protease (3-chymotrypsin-like, 3CLpro). Based on the created pharmacophore model of the active site of the protease, a group of compounds were modeled and tested for activity against 3CLpro. The 3CLpro activity was measured using the fluorogenic substrate Dabcyl-VNSTLQSGLRK(FAM)MA; the efficiency of the proposed approach was confirmed by comparison with literature data for ebselen and disulfiram. The results of the experiments performed with bispidine compounds showed that 14 compounds exhibited activity in the concentration range 1-10μM, and 3 samples exhibited submicromolar activity. The structure-activity relationship studies showed that the mols. containing a carbonyl group in the ninth position of the bicycle exhibited the maximum activity. Based on the exptl. and theor. results obtained, further directions for the development of this topic were proposed.

ACS Medicinal Chemistry Letters published new progress about 13599-22-9. 13599-22-9 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Carboxylic acid,Benzene, name is 1,5-Diphenyl-1H-pyrazole-3-carboxylic acid, and the molecular formula is C8H19NO2, Safety of 1,5-Diphenyl-1H-pyrazole-3-carboxylic acid.

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

Smith, Garrick P. published the artcileThe design and SAR of a novel series of 2-aminopyridine based LRRK2 inhibitors, Name: 1H-Pyrazole-4-boronic acid, the publication is Bioorganic & Medicinal Chemistry Letters (2017), 27(18), 4500-4505, database is CAplus and MEDLINE.

Leucine-rich repeat kinase 2 (LRRK2) has attracted considerable interest as a therapeutic target for the treatment of Parkinson’s disease. Compounds derived from a 2-aminopyridine screening hit were optimized using a LRRK2 homol. model based on mixed lineage kinase 1 (MLK1), such that a 2-aminopyridine-based lead mol. 45 (I), with in vivo activity, was identified.

Bioorganic & Medicinal Chemistry Letters published new progress about 763120-58-7. 763120-58-7 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is 1H-Pyrazole-4-boronic acid, and the molecular formula is C18H10, Name: 1H-Pyrazole-4-boronic acid.

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

Burca, Ion published the artcile5-((8-Hydroxyquinolin-5-yl)diazenyl)-3-methyl-1H-pyrazole-4-carboxylic acid, HPLC of Formula: 23286-70-6, the publication is Molbank (2021), M1238, database is CAplus.

A new azo compound I was prepared via the azo coupling reaction between 4-(ethoxycarbonyl)-3-methyl-1H-pyrazole-5-diazonium chloride II and 8-hydroxyquinoline (oxine). The ester functional group of the obtained compound I was hydrolyzed and thus a new chem. structure with a carboxylic functional group III was resulted. The structures of the new compounds were fully characterized by: UV-Vis, FT-IR, 1D and 2D NMR spectroscopy, and HRMS spectrometry.

Molbank published new progress about 23286-70-6. 23286-70-6 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Amine,Ester, name is Ethyl 5-amino-3-methyl-1H-pyrazole-4-carboxylate, and the molecular formula is C7H11N3O2, HPLC of Formula: 23286-70-6.

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

Di Francesco, M. Emilia published the artcileSynthesis and antiviral properties of novel 7-heterocyclic substituted 7-deaza-adenine nucleoside inhibitors of Hepatitis C NS5B polymerase, Name: 1H-Pyrazole-4-boronic acid, the publication is Bioorganic & Medicinal Chemistry (2012), 20(15), 4801-4811, database is CAplus and MEDLINE.

Previous investigations in our laboratories resulted in the discovery of a novel series of potent nucleoside inhibitors of Hepatitis C virus (HCV) NS5B polymerase bearing tetracyclic 7-substituted 7-deaza-adenine nucleobases, e.g. I. The planarity of such modified systems was suggested to play a role in the high inhibitory potency observed This paper describes how we envisaged to maintain the desired planarity of the modified nucleobase by means of an intra-mol. H-bond, engaging a H-bond donor atom on an appropriately substituted 7-heterocyclic residue with the adjacent amino group of the nucleobase. The success of this strategy is reflected by the identification of several novel potent nucleoside inhibitors of HCV NS5B bearing a 7-heterocyclic substituted 7-deaza-adenine nucleobase. Amongst these, the 1,2,4-oxadiazole analog I showed high antiviral potency against HCV replication in replicon cells and efficient conversion to the corresponding NTP in vivo, with high and sustained levels of NTP measured in rat liver following i.v. and oral administration.

Bioorganic & Medicinal Chemistry published new progress about 763120-58-7. 763120-58-7 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is 1H-Pyrazole-4-boronic acid, and the molecular formula is C3H5BN2O2, Name: 1H-Pyrazole-4-boronic acid.

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

Di Francesco, M. Emilia published the artcileSynthesis and antiviral properties of novel 7-heterocyclic substituted 7-deaza-adenine nucleoside inhibitors of Hepatitis C NS5B polymerase, Application In Synthesis of 724710-02-5, the publication is Bioorganic & Medicinal Chemistry (2012), 20(15), 4801-4811, database is CAplus and MEDLINE.

Previous investigations in our laboratories resulted in the discovery of a novel series of potent nucleoside inhibitors of Hepatitis C virus (HCV) NS5B polymerase bearing tetracyclic 7-substituted 7-deaza-adenine nucleobases, e.g. I. The planarity of such modified systems was suggested to play a role in the high inhibitory potency observed This paper describes how we envisaged to maintain the desired planarity of the modified nucleobase by means of an intra-mol. H-bond, engaging a H-bond donor atom on an appropriately substituted 7-heterocyclic residue with the adjacent amino group of the nucleobase. The success of this strategy is reflected by the identification of several novel potent nucleoside inhibitors of HCV NS5B bearing a 7-heterocyclic substituted 7-deaza-adenine nucleobase. Amongst these, the 1,2,4-oxadiazole analog I showed high antiviral potency against HCV replication in replicon cells and efficient conversion to the corresponding NTP in vivo, with high and sustained levels of NTP measured in rat liver following i.v. and oral administration.

Bioorganic & Medicinal Chemistry published new progress about 724710-02-5. 724710-02-5 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Boronic acid and ester,Pyrazole,Boronic Acids,Boronic acid and ester, name is (1H-Pyrazol-5-yl)boronic acid, and the molecular formula is C3H5BN2O2, Application In Synthesis of 724710-02-5.

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

Box, John R. published the artcileDirect electrochemical hydrodefluorination of trifluoromethyl ketones enabled by non-protic conditions, Quality Control of 930-36-9, the publication is Chemical Science (2021), 12(30), 10252-10258, database is CAplus and MEDLINE.

CF₂H groups are unique due to the combination of their lipophilic and hydrogen bonding properties. The strength of H-bonding is determined by the group to which it is appended. Several functional groups have been explored in this context including O, S, SO and SO₂ to tune the intermol. interaction. Difluoromethyl ketones are under-studied in this context, without a broadly accessible method for their preparation Herein, authors describe the development of an electrochem. hydrodefluorination of readily accessible trifluoromethyl ketones. The single-step reaction at deeply reductive potentials is uniquely amenable to challenging electron-rich substrates and reductively sensitive functionality. Key to this success is the use of non-protic conditions enabled by an ammonium salt that serves as a reductively stable, masked proton source. Anal. of their H-bonding has revealed difluoromethyl ketones to be potentially highly useful dual H-bond donor/acceptor moieties.

Chemical Science published new progress about 930-36-9. 930-36-9 belongs to pyrazoles-derivatives, auxiliary class Pyrazole, name is 1-Methylpyrazole, and the molecular formula is C4H6N2, Quality Control of 930-36-9.

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

Kurteva, Vanya published the artcileNMR Study on the Possible Interactions Between Imidazolium Based Ionic Liquids and Extractants Widely Applied in Solvent Extraction and Separation of f-Ions, Synthetic Route of 4551-69-3, the publication is Journal of Solution Chemistry (2015), 44(12), 2416-2430, database is CAplus.

Abstract: A detailed NMR study on the possible interactions between a series of imidazolium based ionic liquids (1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl) amide, RmimTf₂N, n = 4, 6, 8, 10), and compounds commonly applied in the solvent extraction and separation of 4f and 5f-ions as acidic chelating agents and neutral extractants is presented. The anal. techniques applied are ¹H, ¹³C, ¹⁹F and ³¹P NMR spectra and NOESY experiments Investigation of the types and strengths of the solvent-solute interactions is necessary for a better understanding of the chem. solubility, reactivity and selectivity, as ILs have a strong influence on the solvent extraction mechanism of metal ions. The goal of the scientific research is to gain insight on the role of ILs as a perspective efficient “green” medium in the solvent extraction processes. The exptl. results show that no IL-ligand interactions occurred in chloroform solution independently on the length of the imidazolium alkyl chain or on the structure and acidity of the ligand. Graphical Abstract: [InlineMediaObject not available: see fulltext.]

Journal of Solution Chemistry published new progress about 4551-69-3. 4551-69-3 belongs to pyrazoles-derivatives, auxiliary class Benzenes, name is 4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, and the molecular formula is C17H14N2O2, Synthetic Route of 4551-69-3.

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

Noonan, Jonathan published the artcileIn vivo multiplex molecular imaging of vascular inflammation using surface-enhanced Raman spectroscopy, Product Details of C8H7N3, the publication is Theranostics (2018), 8(22), 6195-6209, database is CAplus and MEDLINE.

Vascular immune-inflammatory responses play a crucial role in the progression and outcome of atherosclerosis. The ability to assess localized inflammation through detection of specific vascular inflammatory biomarkers would significantly improve cardiovascular risk assessment and management; however, no multi-parameter mol. imaging technologies have been established to date. Here, we report the targeted in vivo imaging of multiple vascular biomarkers using antibody-functionalized nanoparticles and surface-enhanced Raman scattering (SERS). Methods: A series of antibody-functionalized gold nanoprobes (BFNP) were designed containing unique Raman signals in order to detect intercellular adhesion mol. 1 (ICAM-1), vascular cell adhesion mol. 1 (VCAM-1) and P-selectin using SERS. Results: SERS and BFNP were utilized to detect, discriminate and quantify ICAM-1, VCAM-1 and P-selectin in vitro on human endothelial cells and ex vivo in human coronary arteries. Ultimately, non-invasive multiplex imaging of adhesion mols. in a humanized mouse model was demonstrated in vivo following i.v. injection of the nanoprobes. Conclusion: This study demonstrates that multiplexed SERS-based mol. imaging can indicate the status of vascular inflammation in vivo and gives promise for SERS as a clin. imaging technique for cardiovascular disease in the future.

Theranostics published new progress about 19959-71-8. 19959-71-8 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Pyridine, name is 4-(1H-Pyrazol-4-yl)pyridine, and the molecular formula is C8H7N3, Product Details of C8H7N3.

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

Oza, Vibha published the artcileDiscovery of a novel class of triazolones as Checkpoint Kinase inhibitors-Hit to lead exploration, Safety of 1H-Pyrazole-4-boronic acid, the publication is Bioorganic & Medicinal Chemistry Letters (2010), 20(17), 5133-5138, database is CAplus and MEDLINE.

Checkpoint Kinase-1 (Chk1, CHK1, CHEK1) is a Ser/Thr protein kinase that mediates cellular responses to DNA-damage. A novel class of Chk1 inhibitors, triazoloquinolones/triazolones (TZ’s) was identified by high throughput screening. The optimization of these hits to provide a lead series is described.

Bioorganic & Medicinal Chemistry Letters published new progress about 763120-58-7. 763120-58-7 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is 1H-Pyrazole-4-boronic acid, and the molecular formula is C3H5BN2O2, Safety of 1H-Pyrazole-4-boronic acid.

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

Oza, Vibha published the artcileSynthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors, Computed Properties of 763120-58-7, the publication is Bioorganic & Medicinal Chemistry Letters (2012), 22(6), 2330-2337, database is CAplus and MEDLINE.

Checkpoint kinase 1 (Chk1, CHEK1) is a Ser/Thr protein kinase that plays a key role in mediating the cellular response to DNA damage. Synthesis and evaluation of a previously described class of Chk1 inhibitors, triazoloquinolones/triazolones (TZs) is further described. Investigation of structure-activity relationships led to the identification of potent inhibitors I [R¹ = 2-thienyl, 2-pyrrolyl, R² = NH₂; R¹ = 2-pyrrolyl, R² = CH₂OH (II)]. Key challenges included modulation of physicochem. properties and pharmacokinetic parameters to enable compound testing in a Chk1 specific hollow fiber pharmacodynamic model. In this model, II was shown to abrogate topotecan-induced cell cycle arrest in a dose dependent manner. The demonstrated activity of TZs in this model in combination with a chemotherapeutic agent as well as radiotherapy validates this series of Chk1 inhibitors. X-ray crystal structures for an initial lead and an optimized analog are also presented.

Bioorganic & Medicinal Chemistry Letters published new progress about 763120-58-7. 763120-58-7 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is 1H-Pyrazole-4-boronic acid, and the molecular formula is C3H5BN2O2, Computed Properties of 763120-58-7.

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