Month: December 2022

Davis, Rohan A. published the artcileNatural Product-Based Phenols as Novel Probes for Mycobacterial and Fungal Carbonic Anhydrases, SDS of cas: 33697-81-3, the publication is Journal of Medicinal Chemistry (2011), 54(6), 1682-1692, database is CAplus and MEDLINE.

In order to discover novel probes that may help in the investigation and control of infectious diseases through a new mechanism of action, we have evaluated a library of phenol-based natural products (NPs) for enzyme inhibition against four recently characterized pathogen β-family carbonic anhydrases (CAs). These include CAs from Mycobacterium tuberculosis, Candida albicans, and Cryptococcus neoformans as well as α-family human CA I and CA II for comparison. Many of the NPs selectively inhibited the mycobacterial and fungal β-CAs, with the two best performing compounds displaying submicromolar inhibition with a preference for fungal over human CA inhibition of more than 2 orders of magnitude. These compounds provide the first example of non-sulfonamide inhibitors that display β over α CA enzyme selectivity. Structural characterization of the library compounds in complex with human CA II revealed a novel binding mode whereby a Me ester interacts via a water mol. with the active site zinc.

Journal of Medicinal Chemistry published new progress about 33697-81-3. 33697-81-3 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Carboxylic acid,Benzene,Phenol, name is 3-Chloro-4-hydroxyphenylacetic acid, and the molecular formula is C8H7ClO3, SDS of cas: 33697-81-3.

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

Dobinson, Martyn published the artcileIntroduction of stilbene derivatives and cinnamate ester derivatives at the ω-end groups of poly(methyl methacrylate) prepared via RAFT polymerization, Safety of 1-(Chloromethyl)-4-(trifluoromethyl)benzene, the publication is Polymers (Basel, Switzerland) (2020), 12(11), 2449, database is CAplus and MEDLINE.

The capping of “living” poly(Me methacrylate) (PMMA) and “living” polystyrene (PS), both prepared by the RAFT technique, with various olefins was screened using ¹⁹F-NMR spectroscopy. The capping of “living” PMMA with a labeled stilbene was as high as 63% and with certain cinnamate esters was essentially quant., but the capping of “living” polystyrene with all the olefins investigated was generally poor.

Polymers (Basel, Switzerland) published new progress about 939-99-1. 939-99-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Benzyl chloride,Benzene, name is 1-(Chloromethyl)-4-(trifluoromethyl)benzene, and the molecular formula is C8H6ClF3, Safety of 1-(Chloromethyl)-4-(trifluoromethyl)benzene.

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

Hshieh, Fu-Yu published the artcilePredicted heats of combustion of some important organosilicon intermediates, Application of Dichloro(hexyl)(methyl)silane, the publication is Fire and Materials (2003), 27(1), 41-49, database is CAplus.

The predicted heats of combustion of 308 organosilicon intermediates are presented. The net and gross heats of combustion were predicted by using two previously developed empirical equations. These intermediates cover most of the important organosilicon compounds that are manufactured or used in the silicone industry.

Fire and Materials published new progress about 14799-94-1. 14799-94-1 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Dichloro(hexyl)(methyl)silane, and the molecular formula is C7H16Cl2Si, Application of Dichloro(hexyl)(methyl)silane.

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

Hshieh, Fu-Yu published the artcilePredicted heats of combustion of some important organosilicon intermediates, Category: chlorides-buliding-blocks, the publication is Fire and Materials (2003), 27(1), 41-49, database is CAplus.

The predicted heats of combustion of 308 organosilicon intermediates are presented. The net and gross heats of combustion were predicted by using two previously developed empirical equations. These intermediates cover most of the important organosilicon compounds that are manufactured or used in the silicone industry.

Fire and Materials published new progress about 14799-93-0. 14799-93-0 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Dichloro(methyl)(octyl)silane, and the molecular formula is C9H20Cl2Si, Category: chlorides-buliding-blocks.

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

Chen, Zhi-Min published the artcilePalladium-Catalyzed Enantioselective Redox-Relay Heck Arylation of 1,1-Disubstituted Homoallylic Alcohols, Name: 4-Chloro-2-methylphenylboronic acid, the publication is Journal of the American Chemical Society (2016), 138(36), 11461-11464, database is CAplus and MEDLINE.

An enantioselective redox-relay oxidative Heck arylation of 1,1-disubstituted alkenes to construct β-stereocenters was developed using a new pyridyl-oxazoline ligand. Various 1,2-diaryl carbonyl compounds were readily obtained in moderate yield and good to excellent enantioselectivity. Addnl., anal. of the reaction outcomes using multidimensional correlations revealed that enantioselectivity is tied to specific electronic features of the 1,1-disubstituted alkenol and the extent of polarizability of the ligand.

Journal of the American Chemical Society published new progress about 209919-30-2. 209919-30-2 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Boronic acid and ester,Benzene,Boronic Acids,Boronic acid and ester, name is 4-Chloro-2-methylphenylboronic acid, and the molecular formula is C7H8BClO2, Name: 4-Chloro-2-methylphenylboronic acid.

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

Andrews, Simeon S. published the artcileLabel Transfer Reagents to Probe p38 MAPK Binding Partners, Recommanded Product: 2-Chloroisonicotinic acid, the publication is ChemBioChem (2013), 14(2), 209-216, database is CAplus and MEDLINE.

Protein kinases are essential enzymes for cellular signaling, and are often regulated by participation in protein complexes. The mitogen-activated protein kinase (MAPK) p38 is involved in multiple pathways, and its regulation depends on its interactions with other signaling proteins. However, the identification of p38-interacting proteins is challenging. For this reason, we have developed label transfer reagents (LTRs) that allow labeling of p38 signaling complexes. These LTRs leverage the potency and selectivity of known p38 inhibitors to place a photo-crosslinker and tag in the vicinity of p38 and its binding partners. Upon UV irradiation, proteins that are in close proximity to p38 are covalently crosslinked, and labeled proteins are detected and/or purified with an orthogonal chem. handle. Here we demonstrate that p38-selective LTRs selectively label a diversity of p38 binding partners, including substrates, activators, and inactivators. Furthermore, these LTRs can be used in immunoprecipitations to provide low-resolution structural information on p38-containing complexes.

ChemBioChem published new progress about 6313-54-8. 6313-54-8 belongs to chlorides-buliding-blocks, auxiliary class Pyridine,Chloride,Carboxylic acid, name is 2-Chloroisonicotinic acid, and the molecular formula is C6H4ClNO2, Recommanded Product: 2-Chloroisonicotinic acid.

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

Lewis, Robert W. published the artcileA set of six Gene expression biomarkers and their thresholds identify rat liver tumorigens in short-term assays, Safety of Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate, the publication is Toxicology (2020), 152547, database is CAplus and MEDLINE.

Traditional methods for cancer risk assessment are retrospective, resource-intensive, and not feasible for the vast majority of environmental chems. In earlier studies, we used a set of six biomarkers to accurately identify liver tumorigens in transcript profiles derived from chem.-treated rats using either a Toxicol. Priority Index (ToxPi) approach or using derived biomarker thresholds for cancer. The biomarkers consisting of 7-113 genes are used to predict the most common liver cancer mol. initiating events: genotoxicity, cytotoxicity and activation of the xenobiotic receptors AhR, CAR, ER, and PPARα. In the present study, we apply and evaluate the performance of these methods for cancer prediction in an independent rat liver study of 44 chems. (6 h-7d exposures) examined by Affymetrix arrays. In the first approach, ToxPi ranking of biomarker scores consistently gave the highest scores to tumorigenic chem.-dose pairs; balanced accuracies for identification of liver tumorigenic chems. were up to 89 %. The second approach used tumorigenic thresholds derived in the present study or from our earlier study that were set at the maximum value for chem.-dose exposures without detectable liver tumor outcomes. Using these thresholds, balanced accuracies were up to 90 %. Both approaches identified all tumorigenic chems. Almost all of the tumorigenic chems. activated more than one MIE. We also compared biomarker responses between two types of profiling platforms (Affymetrix full-genome array, TempO-Seq 1500+ array containing ∼2600 genes) and found that the lack of the full set of biomarker genes on the 1500+ array resulted in decreased ability to identify chems. that activate the MIEs. Overall, these results demonstrate that predictive approaches based on the 6 biomarkers could be used in short-term assays to identify chems. and their doses that induce liver tumors, the most common endpoint in rodent bioassays.

Toxicology published new progress about 637-07-0. 637-07-0 belongs to chlorides-buliding-blocks, auxiliary class Inhibitor,Cell Cycle,PPAR, name is Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate, and the molecular formula is C12H15ClO3, Safety of Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate.

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

Corton, J. Christopher published the artcileA set of six gene expression biomarkers identify rat liver tumorigens in short-term assays, Category: chlorides-buliding-blocks, the publication is Toxicological Sciences (2020), 177(1), 11-26, database is CAplus and MEDLINE.

Chem.-induced liver cancer occurs in rodents through well-characterized adverse outcome pathways. We hypothesized that measurement of the 6 most common mol. initiating events (MIEs) in liver cancer adverse outcome pathways in short-term assays using only gene expression will allow early identification of chems. and their associated doses that are likely to be tumorigenic in the liver in 2-yr bioassays. We tested this hypothesis using transcript data from a rat liver microarray compendium consisting of 2013 comparisons of 146 chems. administered at doses with previously established effects on rat liver tumor induction. Five MIEs were measured using previously characterized gene expression biomarkers composed of gene sets predictive for genotoxicity and activation of 1 or more xenobiotic receptors (aryl hydrocarbon receptor, constitutive activated receptor, estrogen receptor, and peroxisome proliferator-activated receptor α). Because chronic injury can be important in tumorigenesis, we also developed a biomarker for cytotoxicity that had a 96% balanced accuracy. Characterization of the genes in each biomarker set using the unsupervised TXG-MAP network model demonstrated that the genes were associated with distinct functional coexpression modules. Using the Toxicol. Priority Index to rank chems. based on their ability to activate the MIEs showed that chems. administered at tumorigenic doses clearly gave the highest ranked scores. Balanced accuracies using thresholds derived from either TG-GATES or DrugMatrix data sets to predict tumorigenicity in independent sets of chems. were up to 93%. These results show that a MIE-directed approach using only gene expression biomarkers could be used in short-term assays to identify chems. and their doses that cause tumors.

Toxicological Sciences published new progress about 637-07-0. 637-07-0 belongs to chlorides-buliding-blocks, auxiliary class Inhibitor,Cell Cycle,PPAR, name is Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate, and the molecular formula is C12H15ClO3, Category: chlorides-buliding-blocks.

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

Brode, Wallace R. published the artcileRearrangement of the isomeric 1,2-(dimethylamino)-chloropropanes. The synthesis of amidone, Related Products of chlorides-buliding-blocks, the publication is Journal of the American Chemical Society (1947), 724, database is CAplus and MEDLINE.

Chlorination of MeCH(OH)CH₂NMe₂ (I) (b. 124-4.5°) and MeCH(NMe₂)CH₂OH (II) (b. 145-5.5°) with SOCl₂ in anhydrous CHCl₃ yields MeCHClCH₂NMe₂.HCl (III) and MeCH(NMe₂)CH₂Cl.HCl (IV), resp.; IV is much more soluble in CHCl₃ than III. IV and III and a mixture of the 2 all m. 191-1.5°, indicating rearrangement to the same compound on heating. The free base from III or IV b₁₁₀ 60-3°; with Ag₂O it gives 12% II.

Journal of the American Chemical Society published new progress about 4584-49-0. 4584-49-0 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Salt,Amine,Aliphatic hydrocarbon chain, name is 2-Chloro-N,N-dimethylpropan-1-amine hydrochloride, and the molecular formula is C5H13Cl2N, Related Products of chlorides-buliding-blocks.

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

Nakasato, Satoshi published the artcileSynthesis of dialkyl trichloromethylphosphonates and their properties for additives, Computed Properties of 866-23-9, the publication is Journal of the American Oil Chemists’ Society (1970), 47(8), 283-5, database is CAplus.

Nine (C2-18) dialkyl trichloromethylphosphonates (TCMP) were synthesized by the Arbusov reaction from the corresponding trialkyl phosphite and CCl4. The reaction of (EtO)3P and CCl4 using daylight was completed in about 4 hr. However, in the preparation of the higher dialkyl TCMP the mixture of (RO)3P and CCl4 had to be refluxed 8 hr or more. These compounds were effective chelating, antistatic and flame resistant additives in a formulation of poly(vinyl chloride) as well as excellent extreme pressure additives for lubricating oil; especially the dibutyl TCMP which was effective at 0.25%.

Journal of the American Oil Chemists’ Society published new progress about 866-23-9. 866-23-9 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Diethyltrichloromethylphosphonate, and the molecular formula is C5H10Cl3O3P, Computed Properties of 866-23-9.

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