Tag: M.W=150-200

Tian, Shuai published the artcileNew Theoretical Insights into the Atmospheric Chemistry of Methyl Chavicol Initiated by OH and NO3 Radicals, Application of 4-Methoxyphenylacetic acid, the main research area is atm chem methyl chavicol initiated OH NO3 radical.

Me chavicol, as a volatile oxygenated aromatic biogenic volatile organic compound (BVOC), is emitted in large quantities from a variety of plants. Currently, the high second organic aerosol (SOA) yield (40%) from photochem. oxidation of Me chavicol and its unclear formation mechanism have attracted enormous research interest. In this study, we conducted an in-depth theor. investigation on the atm. oxidation processes of Me chavicol initiated by OH and NO3 radicals using quantum chem. methods. The formation mechanisms for its highly oxidized multifunctional products, such as 2-hydroxy-3-(4-methoxyphenyl)propanal, 2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanal, 1-hydroxy-3-(4-methoxyphenyl)propan-2-one, and 1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propan-2-one, have been clarified for the first time, which were detected in the SOA components in the chamber experiment of photo-oxidation of Me chavicol. Hence, gas-phase atm. oxidation of Me chavicol is a probable major contributor to SOA formation arising from biogenic emissions of Me chavicol. The calculated rate coefficient for the gas-phase reaction of Me chavicol with OH radicals is 3.06 × 10-11 cm3 mol.-1 s-1 at 298 K and 1 atm, and the total branching ratios of the formation of IM2, IM3, IM8, IM9, IM10, and IM11 account for the largest proportion (95.18%) of overall branching ratios. The lifetime of Me chavicol with respect to the OH radical is determined to be 4.54 h, indicating a potential effect of Me chavicol photo-oxidation on atm. photochem. and SOA formation relatively far from where it is emitted.

ACS Earth and Space Chemistry published new progress about Air pollution. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Application of 4-Methoxyphenylacetic acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Kurtanovic, Nezrina published the artcileHuman estrogen receptor α antagonists, part 2: Synthesis driven by rational design, in vitro antiproliferative, and in vivo anticancer evaluation of innovative coumarin-related antiestrogens as breast cancer suppressants, HPLC of Formula: 104-01-8, the main research area is coumarin preparation anticancer antiestrogen ER alpha antagonist pharmacokinetic; Breast cancer; Coumarin-based ERα antagonists; In vitro antiproliferative evaluation; In vivo anticancer evaluation; Synthesis.

New twelve in silico designed coumarin-based ERα antagonists were synthesized and confirmed as selective ERα antagonists, showing potencies ranging from single-digit nanomolar to picomolar. The hits were confirmed as selective estrogen receptor modulators and validated as antiproliferative agents using MCF-7 breast cancer cell lines exerting from picomolar to low nanomolar potency, at the same time showing no agonistic activity within endometrial cell lines. Their mechanism of action was inspected and revealed to be through the inhibition of the Raf-1/MAPK/ERK signal transduction pathway, preventing hormone-mediated gene expression on either genomic direct or genomic indirect level, and stopping the MCF-7 cells proliferation at G0/G1 phase. In vivo experiments, by means of the per os administration to female Wistar rats with pre-induced breast cancer, distinguished six derivatives, 3DQ-4a, 3DQ-2a, 3DQ-1a, 3DQ-1b, 3DQ-2b, and 3DQ-3b, showing remarkable potency as tumor suppressors endowed with optimal pharmacokinetic profiles and no significant histopathol. profiles. The presented data indicate the new compounds as potential candidates to be submitted in clin. trials for breast cancer therapy.

European Journal of Medicinal Chemistry published new progress about Antiestrogens. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, HPLC of Formula: 104-01-8.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Charris, Jaime E. published the artcileAntimalarial, antiproliferative, and apoptotic activity of quinoline-chalcone and quinoline-pyrazoline hybrids. a dual action, Name: 2,3-Dimethoxybenzaldehyde, the main research area is neoplasm antitumor malaria antimalarial Plasmodium quinoline chalcone pyrazoline.

A series of quinoline-chalcone (E)-1-[3 or 4-(7-chloroquinolin-4-ylamino) phenyl]-3-(Ph substituted) prop-2-ene-1-one (4, 5), and quinoline-pyrazoline hybrids 7-Chloro-N-[3 or 4-(4,5-dihydro-5-(phenyl-substituted)-1H-pyrazol-3-yl] phenyl) quinoline-4-amine (6, 7) were synthesized with the aim of achieving an antimalarial and anticancer dual action. Most of the compounds showed significant inhibition (%>80) of β-hematin formation. The existing structures were tested in vivo as potential antimalarials in mice infected with P. berghei ANKA, chloroquine susceptible strain. Some of the compounds exhibited antimalarial activity comparable to that of chloroquine. Moreover, the compounds induce cell death on two human cancer cell lines (Jurkat E6.1 and HL60) without affecting the primary culture of human lymphocytes. Flow cytometry anal. confirmed the increase in apoptotic cell death after 24 h. Based on the structural anal., these quinoline hybrids represent new compounds potentially useful for malaria end leukemia treatments.

Medicinal Chemistry Research published new progress about Antimalarials. 86-51-1 belongs to class isoquinoline, name is 2,3-Dimethoxybenzaldehyde, and the molecular formula is C9H10O3, Name: 2,3-Dimethoxybenzaldehyde.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Jarrahpour, Aliasghar published the artcileDiastereoselective synthesis of potent antimalarial cis-β-lactam agents, SDS of cas: 86-51-1, the main research area is lactam preparation diastereoselective antimalarial anticancer activity; 2-Azetidinones; Antimalarial activity; N-(2-aminoethyl) β-lactams; P. falciparum; Staudinger; tert-butyl carbamate.

Fifteen novel β-lactams bearing N-Et tert-Bu carbamate group I (R1 = 4-chlorophenyl, 2-phenylethenyl, 3-methoxyphenyl, etc.; R2 = C6H5O, CH3O) and fifteen N-(2-aminoethyl) βlactams II were synthesized by [2 + 2] ketene-imine cycloaddition reaction (Staudinger). The cycloaddition reaction was found to be totally diastereoselective leading exclusively to the formation of cis-β-lactam derivatives These newly synthesized β-lactams I, II were evaluated for their antimalarial activity against p. falciparum K14 resistant strain and showed good to excellent EC50 values. Among the thirty β-lactams tested, I (R1 = naphthalen-2-yl, R2 = C6H5O), II (R1 = 4-chlorophenyl, R2 = C6H5O; R1 = 2-phenylethenyl, R2 = C6H5O) showed IC50 < 20 μM while I (R1 = 4-nitrophenyl, R2 = C6H5O; R1 = 2-(4-nitrophenyl)ethenyl, R2 = C6H5O; R1 = 3-methoxyphenyl, R2 = C6H5O; R1 = Ph, R2 = C6H5O; R1 = 3-bromophenyl, R2 = C6H5O; R1 = 2,3-dimethoxyphenyl, R2 = C6H5O; R1 = 3-nitrophenyl, R2 = C6H5O), II (R1 = 4-methylphenyl, R2 = C6H5O; R1 = 3-bromophenyl, R2 = C6H5O; R1 = naphthalen-2-yl, R2 = C6H5O) exhibited IC50 <50. Compounds I (R1 = 2-phenylethenyl, R2 = C6H5O; R1 = naphthalen-2-yl, R2 = C6H5O) were examined for their anticancer properties against K562 Leukemia cell line. Compounds R1CH=NCH2CH2NHC(O)OC(CH3)3, I, II, were tested against S. aureus, E. coli, C. albicans and showed no activity below 125 μg/mL. Iranian Journal of Pharmaceutical Research published new progress about Antimalarials. 86-51-1 belongs to class isoquinoline, name is 2,3-Dimethoxybenzaldehyde, and the molecular formula is C9H10O3, SDS of cas: 86-51-1.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Meyers, Marvin J. published the artcile4-Aryl Pyrrolidines as Novel Orally Efficacious Antimalarial Agents. Part 2: 2-Aryl-N-(4-arylpyrrolidin-3-yl)acetamides, Formula: C9H10O3, the main research area is aryl pyrrolidinyl acetamide derivative preparation oral malaria.

Malaria is caused by infection from the Plasmodium parasite and kills hundreds of thousands of people every year. Emergence of new drug resistant strains of Plasmodium demands identification of new drugs with novel chemotypes and mechanisms of action. As a follow up to our evaluation of 4-aryl-N-benzylpyrrolidine-3-carboxamides as novel pyrrolidine-based antimalarial agents, we describe herein the structure-activity relationships of the reversed amide homologues 2-aryl-N-(4-arylpyrrolidin-3-yl)acetamides. Unlike their carboxamide homologues, acetamide pyrrolidines do not require a third chiral center to be potent inhibitors of P. falciparum and have good pharmacokinetic properties and improved oral efficacy in a mouse model of malaria. Compound (-)-32a (CWHM-1552) has an in vitro IC50 of 51 nM in the P. falciparum 3D7 assay and an in vivo ED90 of <10 mg/kg/day and ED99 of 30 mg/kg/day in a murine P. chabaudi model. Remarkably, the absolute stereochem. preference for this acetamide series (3S,4R) is opposite of that determined for the homologous carboxamide series. Lead compounds for this class have modest affinities for the hERG channel and inhibit CYP 3A4. Addnl. optimization is needed in order to eliminate these undesired properties from this otherwise promising series of antimalarial compounds ACS Medicinal Chemistry Letters published new progress about Antimalarials. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Formula: C9H10O3.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Mambwe, Dickson published the artcileStructure-Activity Relationship Studies Reveal New Astemizole Analogues Active against Plasmodium falciparum In Vitro, Formula: C9H10O3, the main research area is astemizole analog plasmodium falciparum malaria antimalarial.

In the context of drug repositioning and expanding the existing structure-activity relationship around astemizole (AST), a new series of analogs were designed, synthesized, and evaluated for their antiplasmodium activity. Among 46 analogs tested, compounds 21, 30, and 33 displayed high activities against asexual blood stage parasites (PfNF54 IC50 = 0.025-0.043μM), whereas amide compound 46 addnl. showed activity against late-stage gametocytes (stage IV/V; PfLG IC50 = 0.6 ± 0.1μM) and 860-fold higher selectivity over hERG (46, SI = 43) compared to AST. Several analogs displaying high solubility (Sol > 100μM) and low cytotoxicity in the Chinese hamster ovary (SI > 148) cell line have also been identified.

ACS Medicinal Chemistry Letters published new progress about Antimalarials. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Formula: C9H10O3.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Cox, Brian published the artcileEscaping from Flatland: Antimalarial Activity of sp3-Rich Bridged Pyrrolidine Derivatives, COA of Formula: C9H10O3, the main research area is pyrrolidine preparation antimalarial activity.

Synthetic photochem. to generate novel sp3-rich scaffolds and report the design, synthesis, and biol. testing of a diverse series of amides based on the 1-(amino-methyl)-2-benzyl-2-aza-bicyclo[2.1.1]hexane scaffold was utilized . Preliminary antimalarial screening of the library provided promising compounds with activity in the 1-5μM range with an enhanced hit rate. Further evaluation (solubility, drug metabolism and pharmacokinetics (DMPK), and toxicity) of a selected compound (9) suggested that this series represents an excellent opportunity for further optimization with the framework offering multiple opportunities for the addition of uniquely vectorally positioned extra functionality.

ACS Medicinal Chemistry Letters published new progress about Antimalarials. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, COA of Formula: C9H10O3.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Reginato, Marcelo Mota published the artcileConformational study of the electronic interactions and nitric oxide release potential of new S-nitrosothiols esters derivatives of ibuprofen, naproxen and phenyl acids substituted (SNO-ESTERS): Synthesis, infrared spectroscopy analysis and theoretical calculations, Computed Properties of 104-01-8, the main research area is nitrosothiol ester conformation IR spectra mol structure stabilization energy; Infrared spectroscopy; Natural Bond Orbital; Nitric oxide; Synthesis; S‑Nitrosothiols; Theoretical calculations.

The conformational study on the new S-nitrosothiols esters (SNO-ESTERS): para-substituted (X = H, OMe, Cl and NO2) S-nitrosothiol derivatives 2-methyl-2-(sulfanyl)propyl phenylacetates (R1), 2-(4-isobutylphenyl)propanoate (ibuprofen, R2), and 2-(4-isobutylphenyl)propanoate of 2-methyl-2-(nitrososulfanyl)propyl (naproxen, R3) was performed using IR spectroscopy (IR) in solvents with increasing polarity (CCl4, CH3Cl, and CH3CN), and theor. calculations, to determine the preferential conformer and the potential of these compounds to release nitric oxide (NO). S-Nitrosothiols were synthesized by esterification reactions, using chlorides of the corresponding carboxylic acids, with good yields (~60%). IR results showed that these compounds presented only one conformation, and the exptl. data were supported by the theor. results obtained by d. functional theory (DFT) calculations using the 6311+G (2df, 2p) basis set. The calculations revealed that all S-nitrosothiols presented one preferential anticlinal (ac) geometric conformation, which agrees with the data obtained exptl. in CCl4. These conformers are stabilized by intramol. hydrogen bonds. Examination of the geometry with regard to the R-SNO group revealed that these compounds are preferentially in the trans (anti) conformation. The calculation of the orbital interactions using the Natural Bond Orbital (NBO) method showed that the nO(NO) â†?σ*(S-N) hyper-conjugative interaction increases the S-N bond length. The strong nS â†?π*(NO) interaction and electronic delocalization induces a partial π character to the S-N bond. The weak σS-N bond indicates strong delocalization of the electron pair in O (NO) by the nO(NO) â†?σ*(S-N) interaction, thereby increasing the capacity of NO release from SNO-ESTERS.

Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy published new progress about Atomic charge. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Computed Properties of 104-01-8.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Zhang, Jun published the artcileiMatch: A retention index tool for analysis of gas chromatography-mass spectrometry data, Category: isoquinoline, the main research area is iMatch retention index tool gas chromatog mass spectrometry data.

A method was developed to employ National Institute of Standards and Technol. (NIST) 2008 retention index database information for mol. retention matching via constructing a set of empirical distribution functions (DFs) of the absolute retention index deviation to its mean value. The effects of different exptl. parameters on the mols.’ retention indexes were first assessed. The column class, the column type, and the data type have significant effects on the retention index values acquired on capillary columns. However, the normal alkane retention index (Inorm) with the ramp condition is similar to the linear retention index (IT), while the Inorm with the isothermal condition is similar to the Kovats retention index (I). As for the Inorm with the complex condition, these data should be treated as an addnl. group, because the mean Inorm value of the polar column is significantly different from the IT. Based on this anal., nine DFs were generated from the grouped retention index data. The DF information was further implemented into a software program called iMatch. The performance of iMatch was evaluated using exptl. data of a mixture of standards and metabolite extract of rat plasma with spiked-in standards About 19% of the mols. identified by ChromaTOF were filtered out by iMatch from the identification list of electron ionization (EI) mass spectral matching, while all of the spiked-in standards were preserved. The anal. results demonstrate that using the retention index values, via constructing a set of DFs, can improve the spectral matching-based identifications by reducing a significant portion of false-positives.

Journal of Chromatography A published new progress about Blood analysis. 21834-92-4 belongs to class isoquinoline, name is 5-Methyl-2-phenylhex-2-enal, and the molecular formula is C13H16O, Category: isoquinoline.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Bhatia, Sneha published the artcileComparison of Cramer classification between Toxtree, the OECD QSAR Toolbox and expert judgment, Application of 5-Methyl-2-phenylhex-2-enal, the main research area is Toxtree OECD QSAR toolbox Cramer classification; Cramer classification; OECD QSAR Toolbox; TTC; Toxtree; in silico.

The Threshold of Toxicol. Concern (TTC) is a pragmatic approach in risk assessment. In the absence of data, it sets up levels of human exposure that are considered to have no appreciable risk to human health. The Cramer decision tree is used extensively to determine these exposure thresholds by categorizing non-carcinogenic chems. into three different structural classes. Therefore, assigning an accurate Cramer class to a material is a crucial step to preserve the integrity of the risk assessment. In this study the Cramer class of over 1000 fragrance materials across diverse chem. classes were determined by using Toxtree (TT), the OECD QSAR Toolbox (TB), and expert judgment. Disconcordance was observed between TT and the TB. A total of 165 materials (16%) showed different results from the two programs. The overall concordance for Cramer classification between TT and expert judgment is 83%, while the concordance between the TB and expert judgment is 77%. Amines, lactones and heterocycles have the lowest percent agreement with expert judgment for TT and the TB. For amines, the expert judgment agreement is 45% for TT and 55% for the TB. For heterocycles, the expert judgment agreement is 55% for TT and the TB. For lactones, the expert judgment agreement is 56% for TT and 50% for the TB. Addnl. analyses were conducted to determine the concordance within various chem. classes. Critical checkpoints in the decision tree are identified. Strategies and guidance on determining the Cramer class for various chem. classes are discussed.

Regulatory Toxicology and Pharmacology published new progress about Classification. 21834-92-4 belongs to class isoquinoline, name is 5-Methyl-2-phenylhex-2-enal, and the molecular formula is C13H16O, Application of 5-Methyl-2-phenylhex-2-enal.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem