Tag: M.W=150-200

Ebbrell, David J. published the artcileValidation of a Fragment-Based Profiler for Thiol Reactivity for the Prediction of Toxicity: Skin Sensitization and Tetrahymena pyriformis, Name: 5-Methyl-2-phenylhex-2-enal, the main research area is skin sensitization aquatic toxicity human health.

This study outlines the use of a recently developed fragment-based thiol reactivity profiler for Michael acceptors to predict toxicity towards Tetrahymena pyriformis and skin sensitization potency as determined in the Local Lymph Node Assay (LLNA). The results showed that the calculated reactivity parameter from the profiler, -log RC50(calc), was capable of predicting toxicity for both endpoints with excellent statistics. However, the study highlighted the importance of a well-defined applicability domain for each endpoint. In terms of Tetrahymena pyriformis this domain was defined in terms of how fast or slowly a given Michael acceptor reacts with thiol leading to two sep. quant. structure-activity models. The first, for fast reacting chems. required only 1Log RC50(calc) as a descriptor, while the second required the addition of a descriptor for hydrophobicity. Modeling of the LLNA required only a single descriptor, -log RC50(calc), enabling potency to be predicted. The applicability domain excluded chems. capable of undergoing polymerization and those that were predicted to be volatile. The modeling results for both endpoints, using the 1log RC50(calc) value from the profiler, were in keeping with previously published studies that have utilized exptl. determined measurements of reactivity. This results demonstrate the output from the fragment-based thiol reactivity profiler can be used to develop quant. structure-activity relationship models where reactivity towards thiol is a driver of toxicity.

Chemical Research in Toxicology published new progress about Aquatic toxicity. 21834-92-4 belongs to class isoquinoline, name is 5-Methyl-2-phenylhex-2-enal, and the molecular formula is C13H16O, Name: 5-Methyl-2-phenylhex-2-enal.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Jeon, Byoungjun published the artcileA development of a graph-based ensemble machine learning model for skin sensitization hazard and potency assessment, Product Details of C11H12O3, the main research area is graph ensemble machine learning skin sensitization hazard potency assessment; KeratinoSens™; defined approach; direct peptide reactivity assay; graph neural network; human cell line activation test; integrated testing strategy; machine learning; risk assessment; skin sensitization.

Many defined approaches (DAs) for skin sensitization assessment based on the adverse outcome pathway (AOP) have been developed to replace animal testing because the European Union has banned animal testing for cosmetic ingredients. Several DAs have demonstrated that machine learning models are beneficial. In this study, we have developed an ensemble prediction model utilizing the graph convolutional network (GCN) and machine learning approach to assess skin sensitization. The model integrates in silico parameters and data from alternatives to animal testing of well-defined AOP to improve DA predictivity. Multiple ensemble models were created using the probability produced by the GCN with six physicochem. properties, direct peptide reactivity assay, KeratinoSens, and human cell line activation test (h-CLAT), using a multilayer perceptron approach. Models were evaluated by predicting the testing set ′s human hazard class and three potency classes (strong, weak, and non-sensitizer). When the GCN feature was used, 11 models out of 16 candidates showed the same or improved accuracy in the testing set. The ensemble model with the feature set of GCN, KeratinoSens, and h-CLAT produced the best results with an accuracy of 88% for assessing human hazards. The best three-class potency model was created with the feature set of GCN and all three assays, resulting in 64% accuracy. These results from the ensemble approach indicate that the addition of the GCN feature could provide an improved predictivity of skin sensitization hazard and potency assessment.

Journal of Applied Toxicology published new progress about Bayesian network. 1205-17-0 belongs to class isoquinoline, name is 2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde, and the molecular formula is C11H12O3, Product Details of C11H12O3.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Li, Guangzhe published the artcileTotal synthesis and biological evaluation of 7-hydroxyneolamellarin A as hypoxia-inducible factor-1α inhibitor for cancer therapy, Application of 4-Methoxyphenylacetic acid, the main research area is hydroxyneolamellarin antitumor agent HIF alpha inhibitor; 7-Hydroxyneolamellarin A; Anti-tumor; HIF-1α inhibition; Total synthesis.

7-Hydroxyneolamellarin A (7-OH-Neo A, 1), a natural marine product derived from sponge Dendrilla nigra, was first synthesized with 10% overall yield under the instruction of convergent synthetic strategy. We found that 7-Hydroxyneolamellarin A could attenuate the accumulation of hypoxia-inducible factor-1α (HIF-1α) protein and inhibit vascular epidermal growth factor (VEGF) transcriptional activity, showing well inhibitory effect on HIF-1 signaling pathway. Meantime, 7-Hydroxyneolamellarin A had the well anti-tumor activities, such as inhibiting tumor angiogenesis, proliferation, migration and invasion. More importantly, 7-Hydroxyneolamellarin A exhibited profound anti-tumor effect in mice breast cancer model by suppressing the accumulation of HIF-1α in tumor tissue. Mechanism study demonstrated that 7-Hydroxyneolamellarin A might target the protein with the ability of stabilizing HIF-1α in hypoxia. Due to the excellent water solubility, superior anti-tumor activity and good biocompatibility, 7-OH-Neo A shows the promising potential for being exploited as an anti-tumor agent in near future.

Bioorganic & Medicinal Chemistry Letters published new progress about Antitumor agents. 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

Cai, Shi published the artcileDesign, synthesis and biological evaluation of bicyclic carboxylic acid derivatives as IDO1 inhibitors, Application In Synthesis of 104-01-8, the main research area is immunotherapy tryptophan IDO1 inhibitors Hela cell assay; Hela cell assay; IDO1 inhibitors; Immunotheraphy; l-tryptophan.

Indoleamine 2,3-dioxygenase 1 (IDO1) plays a vital role in tumor immune escape and has emerged as a promising target for cancer immunotherapy. In this study, a novel series of bicyclic carboxylic acid derivatives were designed, synthesized and evaluated for inhibitory activities against IDO1. Among these, compound 9c exhibited strong IDO1 inhibitory activity (HeLa cellular IC50 = 2.6 nM, THP-1 cellular IC50 = 11.2 nM). Further anti-tumor studies in vivo have shown that compound 9c has a great inhibitory effect on tumor growth in mice CT26 model as a single agent or in combination with 5-fluorouracil (inhibition rate was 53.9% and 92.7%, resp.). These results indicate that compound 9c is a effective IDO1 inhibitor for further investigation.

Bioorganic Chemistry published new progress about Antitumor agents. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Application In Synthesis of 104-01-8.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Xi, Wenli published the artcileIdentification of Novel 4′-O-Demethyl-epipodophyllotoxin Derivatives as Antitumor Agents Targeting Topoisomerase II, Recommanded Product: 4-Methoxyphenylacetic acid, the main research area is demethylepipodophyllotoxin preparation antitumor topoisomerase II inhibitor; 4′-O-demethyl-epipodophyllotoxin; antitumor agent; topoisomerase II.

C4 variation of 4′-O-demethyl-epipodophyllotoxin (DMEP) I is an effective approach to optimize the antitumor spectra of this compound class. Accordingly, two series of novel DMEP derivatives were synthesized, and as expected, the antitumor spectra of these derivatives varied with different C4 substituents. Notably, most compounds showed significant inhibition against the etoposide (2)-resistant KBvin cells. Four of the compounds I (R = [4-[3-(dimethylamino)propanamido]phenyl]aminyl, (4-[3-[benzyl(methyl)amino]propanamido]phenyl)aminyl, [1-[(4-fluorophenyl)methyl]piperidin-4-yl]amidyl and 3-[benzyl(methyl)amino]propanamidyl) induced protein-linked DNA break (PLDB) levels higher than those of GL-331 I (R = (4-nitrophenyl)aminyl), and are assumed to be topoisomerase II (topo II) poisons more potent than I (R = (4-nitrophenyl)aminyl) and 2. Compound I (R = 3-[benzyl(methyl)amino]propanamidyl), a potent topo II poison highly effective against KBvin cells, was further evaluated with a panel of tumor cells and was most active against HepG2. This compound also exhibited apparent in vivo antitumor efficacy in hepatoma 22 (H22) mouse model. The results indicated that C4 derivation of DMEP is a feasible approach to identify potent topo II inhibitors with optimized antitumor profiles.

Molecules published new progress about Antitumor agents. 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

Li, Yingfen published the artcileOne-pot synthesis of benzimidazole-pyrazines and their anticancer activities, SDS of cas: 104-01-8, the main research area is fused benzimidazole pyrazine one pot preparation antitumor human.

The skeleton of fused benzimidazole-pyrazines I (R1 = Ph, 4-ClC6H4; R2 = Ph, CH2(4-MeOC6H4), CH2(4-ClC6H4), CH2(3,4-(Cl)2C6H3)) was constructed via an Ugi/deprotection/cyclization (UDC) and hydroamination cascade reaction. This four-step reaction was carried out in a one-pot procedure with only one-time column chromatog. purification The representative compound I (R1 = Ph; R2 = CH2(4-ClC6H4)) exhibited 67% cell growth inhibitory activity against human breast cancer cell line MDA-MB-453 at the concentration of 10μM.

Journal of Heterocyclic Chemistry published new progress about Antitumor agents. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, SDS of cas: 104-01-8.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Yao, Hong published the artcileDesign, synthesis, and biological evaluation of truncated deguelin derivatives as Hsp90 inhibitors, SDS of cas: 104-01-8, the main research area is truncated deguelin synthesis SAR mol docking breast lung antitumor; deguelin truncated derivative heat shock protein inhibitor antitumor; antitumor truncated deguelin apoptosis inducer cell cycle arrest; cell migration inhibitor truncated deguelin derivative antitumor; Anticancer; Deguelin; Heat shock protein 90; Structure simplification.

A series of novel B- and C-rings truncated deguelin derivatives have been designed and synthesized in the present study as heat shock protein 90 (Hsp90) inhibitors. The synthesized compounds exhibited micromolar antiproliferative potency toward a panel of human cancer cell lines. Their structure-activity relationships (SARs) were investigated in a systematic manner. Compound I was identified to have high Hsp90 binding potency (60 nM) and caused degradation of client proteins through ubiquitin proteasome system. Further biol. studies showed that compound I induced a dose-dependent S and G2-phase cell cycle arrest on human breast cancer MCF-7 cells. Flow cytometry and Western blot analyses confirmed that compound I caused apoptosis of MCF-7 cells. In addition, compound I showed much potent inhibition on the migration and invasion of MCF-7 cells. Taken together, these results suggest that I might be a promising lead compound for further development of Hsp90 inhibitors.

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

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Subtelna, Ivanna published the artcile5-Arylidene-2-(4-hydroxyphenyl)aminothiazol-4(5H)-ones with selective inhibitory activity against some leukemia cell lines, COA of Formula: C9H10O3, the main research area is anticancer antileukemic leukemia 2imino4thiazolidinone; 2-imino-4-thiazolidinones; anticancer activity; antileukemic activity; leukemia cell lines.

The data on the pharmacol. of 4-thiazolidinones showed that 5-ene-2-(imino)amino-4-thiazolidinones are likely to comprise one of the most promising groups of compounds possessing anticancer properties. A series of 5-arylidene-2-(4-hydroxyphenyl)aminothiazol-4(5H)-ones was designed, synthesized, and studied against 10 leukemia cell lines, including the HL-60, Jurkat, K-562, Dami, KBM-7, and some Ba/F3 cell lines. The structure-activity relationship anal. shows that almost all tested 5-arylidene-2-(4-hydroxyphenyl)aminothiazol-4(5H)-ones were characterized by IC50 values lower or comparable to that of the control drug chlorambucil. Among the tested compounds, (5Z)-5-(2-methoxybenzylidene)- (12), (5Z)-(2-ethoxybenzylidene)- (21), (5Z)-5-(2-benzyloxybenzylidene)- (25), and (5Z)-5-(2-allyloxybenzylidene)-2-(4-hydroxyphenylamino)thiazol-4(5H)-ones (28) possessed the highest antileukemic activity at submicromolar concentrations (IC50 = 0.10-0.95μM).

Archiv der Pharmazie (Weinheim, Germany) published new progress about Antitumor agents. 86-51-1 belongs to class isoquinoline, name is 2,3-Dimethoxybenzaldehyde, and the molecular formula is C9H10O3, COA of Formula: C9H10O3.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Avvaru, Stephen P. published the artcileSynthesis and Anticancer Activity of Thiadiazole Containing Thiourea, Benzothiazole and Imidazo[2,1-b][1,3,4]thiadiazole Scaffolds, SDS of cas: 104-01-8, the main research area is thiadiazole thiourea benzothiazole imidazothiadiazole scaffold anticancer activity; 1; 1-b][1; 3; 4-thiadiazole; 4]thiadiazole; anticancer activity; aromatase; benzothiazole; docking.; imidazo[2; letrozole.

A great array of nitrogen-containing heterocyclic rings were being extensively explored for their functional versatility in the field of medicine, especially in anticancer research. 1,3,4- thiadiazole is one of such heterocyclic rings with promising anticancer activity against several cancer cell lines, inhibiting diverse biol. targets. The 1,3,4-thiadiazole, when equipped with other heterocyclic scaffolds, has displayed enhanced anticancer properties. The thiourea, benzothiazole, imidazo[2,1,b][1,3,4]-thiadiazoles are such potential scaffolds with promising anticancer activity. A new series of 5-substituted-1,3,4-thiadiazoles linked with Ph thiourea, benzothiazole and 2,6-disubstituted imidazo[2,1-b][1,3,4]thiadiazole derivatives were synthesized and tested for invitro anticancer activity on various cancer cell lines. The National Cancer Institute′s preliminary anticancer screening results showed compounds 4b and 5b having potent antileukemic activity. Compound 4b selectively showed 32 percent lethality on Human Leukemia-60 cell line. The docking studies of the derivatives on aromatase enzyme (Protein Data Bank: 3S7S) have shown reversible interactions at the active site with good docking scores comparable to Letrozole and Exemestane. Furthermore, the selected derivatives were tested for anticancer activity on HeLa cell line based on the mol. docking studies. Compounds 4b and 5b showed effective inhibition equivalent to Letrozole. These preliminary biol. screening studies have given pos. anticancer activity for these new classes of derivatives An addnl. research study like the mechanism of action of the anticancer activity of this new class of compounds is necessary. These groundwork studies illuminate a future pathway for research of this class of compounds enabling the discovery of potent antitumor agents.

Medicinal Chemistry (Sharjah, United Arab Emirates) published new progress about Antitumor agents. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, SDS of cas: 104-01-8.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Choodamani, B. published the artcileSynthesis, Molecular Docking and Preliminary Antileukemic Activity of 4-Methoxybenzyl Derivatives Bearing Imidazo[2,1-b][1,3,4]thiadiazole, Name: 4-Methoxyphenylacetic acid, the main research area is methoxybenzyl derivative mol docking antitimor agent; TGF beta receptor kinase; cytotoxicity; imidazothiadiazole; levamisole; melphalan.

In this study, we synthesized 22 compounds in a series with various substitution on imidazo[2,1-b][1,3,4]thiadiazole. The potential cytotoxic activity of these compounds investigated in leukemia cell lines by Differential Nuclear Staining (DNS). Our results identified two compounds, 2-(4-methoxybenzyl)-6-(2-oxo-2H-chromen-3-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl thiocyanate and 6-(4-chlorophenyl)-2-(4-methoxybenzyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde, exhibited the most cytotoxic effect against murine leukemia cells (L1210), human T-lymphocyte cells (CEM) and human cervix carcinoma cells (HeLa) with IC50 values ranging between 0.79 and 1.6μM. The results indicate that 2-(4-methoxybenzyl)-6-(2-oxo-2H-chromen-3-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl thiocyanate is inducing phosphatidylserine externalization and caspase-3 activation which are both a hallmark of apoptosis. Docking studies showed that 2-(4-methoxybenzyl)-6-(2-oxo-2H-chromen-3-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl thiocyanate binds within the active sites of transforming growth factor beta (TGF-β) type I receptor kinase domain by strong hydrogen binding and hydrophobic interactions.

Chemistry & Biodiversity published new progress about Antitumor agents. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Name: 4-Methoxyphenylacetic acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem