Tag: M.W=150-200

Papa, Ester published the artcileStatistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow), Related Products of amides-buliding-blocks, the publication is Journal of Chemical Information and Modeling (2005), 45(5), 1256-1266, database is CAplus and MEDLINE.

The use of Quant. Structure-Activity Relationships in assessing the potential neg. effects of chems. plays an important role in ecotoxicol. (LC₅₀)_96h in Pimephales promelas (Duluth database) is widely modeled as an aquatic toxicity end-point. The object of this study was to compare different mol. descriptors in the development of new statistically validated QSAR models to predict the aquatic toxicity of chems. classified according to their MOA and in a unique general model. The applied multiple linear regression approach (ordinary least squares) is based on theor. mol. descriptor variety (1D, 2D, and 3D, from DRAGON package, and some calculated logP). The best combination of modeling descriptors was selected by the Genetic Algorithm-Variable Subset Selection procedure. The robustness and the predictive performance of the proposed models was verified using both internal (cross-validation by LOO, bootstrap, Y-scrambling) and external statistical validations (by splitting the original data set into training and validation sets by Kohonen-artificial neural networks (K-ANN)). The model applicability domain (AD) was checked by the leverage approach to verify prediction reliability.

Journal of Chemical Information and Modeling published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H5Cl2NO, Related Products of amides-buliding-blocks.

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

Nemazanyi, A. G. published the artcileNew approach to the synthesis of polyfunctional isoquinolones, Recommanded Product: 2,4-Dichlorobenzamide, the publication is Doklady Akademii Nauk Ukrainskoi SSR, Seriya B: Geologicheskie, Khimicheskie i Biologicheskie Nauki (1989), 36-9, database is CAplus.

The title isoquinolones I (R¹ = H, R² = NO₂, R³ = H, Me, Ph, PhCH₂, 4-MeOC₆H₄; R¹ = Cl, R² = H, R³ = H, Me; R¹-R³ = H) were prepared in 54-93% yields by treating the corresponding benzamides II (R⁴ = H, Me, X = Cl, F) with CH₂(CN)₂ in DMF containing K₂CO₃.

Doklady Akademii Nauk Ukrainskoi SSR, Seriya B: Geologicheskie, Khimicheskie i Biologicheskie Nauki published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H5Cl2NO, Recommanded Product: 2,4-Dichlorobenzamide.

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

Protopopov, Mykola V. published the artcileIdentification of 1,3-thiazole-5-carboxylic Acid Derivatives as Inhibitors of Protein Kinase CK2, Name: 3-Methoxybenzothioamide, the publication is Current Enzyme Inhibition (2018), 14(2), 152-159, database is CAplus.

Serine/threonine protein kinase CK2 is involved in the regulation of a number of cellular functions such as cell growth, proliferation, differentiation and apoptosis. Increased activity of CK2 is associated with the development of different types of cancer, inflammatory response, pain and virus infections. Therefore, protein kinase CK2 is an attractive mol. target for the development of small-mol. inhibitors which can be important compounds for pharmaceutical application. The main aim of this research is to identify novel chem. class of CK2 inhibitors with good lead-like properties. In order to find novel CK2 inhibitors, virtual screening experiments were performed using Autodock software. Best-scored compounds were tested in vitro using P32 radioactive kinase assay. Small-mol. inhibitors of protein kinase CK2 were identified among the derivatives of 1,3-thiazole-5-carboxylic acid. The most active compound inhibited CK2 with IC₅₀ value of 0.4 μM. Ligand efficiency for studied derivatives of 1,3-thiazole-5-carboxylic acid was in the range from 0.45 to 0.56 kcal/mol/non-hydrogen atom. Considering the fact that the lower limit for ligand efficiency parameter is 0.3, the identified CK2 inhibitors among the derivatives of 1,3-thiazole-5-carboxylic acid are excellent candidates for further lead optimization.

Current Enzyme Inhibition published new progress about 64559-06-4. 64559-06-4 belongs to amides-buliding-blocks, auxiliary class Amine,Benzene,Amide,Ether, name is 3-Methoxybenzothioamide, and the molecular formula is C8H9NOS, Name: 3-Methoxybenzothioamide.

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

Reichstein, Alexandra published the artcileSynthesis and Structure-Activity Relationships of Lapacho Analogues. 1. Suppression of Human Keratinocyte Hyperproliferation by 2-Substituted Naphtho[2,3-b]furan-4,9-diones, Activation by Enzymatic One- and Two-Electron Reduction, and Intracellular Generation of Superoxide, SDS of cas: 360-92-9, the publication is Journal of Medicinal Chemistry (2012), 55(16), 7273-7284, database is CAplus and MEDLINE.

A series of linearly annelated lapacho quinone analogs substituted at the 2-position of the tricyclic naphtho[2,3-b]furan-4,9-dione system were synthesized and evaluated for their ability to suppress keratinocyte hyperproliferation using HaCaT cells as the primary test system. While very good in vitro potency with IC₅₀ values in the submicromolar range was attained with electron-withdrawing substituents, some compounds were found to induce plasma membrane damage, as evidenced by the release of LDH activity from cytoplasm of the keratinocytes. The most potent analog against keratinocyte hyperproliferation was the 1,2,4-oxadiazole I, the potency of which was combined with comparably low cytotoxic membrane damaging effects. Structure-activity relationship studies with either metabolically stable or labile analogs revealed that the quinone moiety was required for activity. Selected compounds were studied in detail for their capability to generate superoxide radicals both in isolated enzymic one- and two-electron reduction assays as well as in a HaCaT cell-based assay.

Journal of Medicinal Chemistry published new progress about 360-92-9. 360-92-9 belongs to amides-buliding-blocks, auxiliary class Trifluoromethyl,Fluoride,Amine,Aliphatic hydrocarbon chain,Amide, name is N,N-Diethyl-2,2,2-trifluoroacetamide, and the molecular formula is C6H10F3NO, SDS of cas: 360-92-9.

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

Staab, Heinz A. published the artcileN-Trifluoroacetyl- and N-trichloroacetylimidazole, Name: N,N-Diethyl-2,2,2-trifluoroacetamide, the publication is Chemische Berichte (1962), 2070-2, database is CAplus.

The syntheses and reactions of N-trifluoroacetylimidazole (I) and N-trichloroacetylimidazole (II) are described. N,N’-Carbonyldiimidazole (III) (20.5 g.) in 100 cc. dry THF treated dropwise with 28.8 g. CF₃CO₂H in 80 cc. THF, cooled several hrs., and filtered gave imidazolium trifluoroacetate (IV), m. 136-7° (tetrahydrofuran); distillation of the filtrate yielded 14.4 g. I, b₁₄ 45-6°. Imidazole (V) (25.8 g.) in 120 cc. dry THF treated dropwise with cooling with 39.9 g. (CF₃CO)₂O in 50 cc. THF, filtered from the IV, and distilled gave 24.8 g. I. CCl₃CO₂H (39.1 g.) and 19.5 g. III in C₆H₆ gave in the usual manner imidazolium trichloroacetate (VI), m. 93-4.5° (decomposition) (CHCl₃), and from the filtrate 18.5 g. II, b_0.001 60-2°, m. 38.5-40°. (CCl₃CO)₂O (31.3 g.) added dropwise with cooling to 17.8 g. V in 170 cc. C₆H₆, filtered from the VI, and distilled yielded 21.7 g. II. I treated in Et₂O or THF at room temperature with an equivalent amount of an appropriate alc. gave the following CF₃CO₂R (R, % yield, m.p. or b.p./mm., and n²⁰_D given): cyclohexyl, 73, 148-9°/760, 1.3839; iso-Am, 74, 119-20°/760, 1.3513; Me₃C, 73, 83°/760, 1.3302 (at 25°); Ph, 75, 48-9°/16, 1.4187 (at 25°). II gave similarly the following CCl₃CO₂R (same data given): cyclohexyl, 81, 122.5-3.5°/14, 1.4805; iso-Am, 84, 97.5-98°/15, 1.4520; Me₃C, 78, 25-6°, -; Ph, 79, 124.5-25°/14, 1.5253. I treated at room temperature with an equivalent amount of an appropriate amine in THF or Et₂O and evaporated, and the residue washed with H₂O gave the corresponding amides of CF₃CO₂H (% yield, and m.p. or b.p./mm. given): diethylamide, 74, 157-8°/760; anilide, 83, 89-90°; 2-naphthylamide, 83, 146-7.5°; p-nitranilide, 84, 151-3°; carbethoxymethylamide, 51, 51°. II gave similarly the following amides of CCl₃CO₂H (same data given): diethylamide, 82, 26-7°; anilide, 90, 94.5-5.5°; N-methylanilide, 87, 72-2.5°. p-H₂NC₆H₄CO₂H (4.12 g.) and 10 g. I in Et₂O at room temperature gave 5.5 g. p-CF₃CONHC₆H₄CO₂H (VII), m. 284-5° with resolidification to a solid which does not melt up to 350°. A similar run with equivalent amounts of reactants gave only 38% VII. VII heated 1 h. at 300° gave with the elimination of CF₃CO₂H a polyamide of p-H₂NC₆H₄CO₂H.

Chemische Berichte published new progress about 360-92-9. 360-92-9 belongs to amides-buliding-blocks, auxiliary class Trifluoromethyl,Fluoride,Amine,Aliphatic hydrocarbon chain,Amide, name is N,N-Diethyl-2,2,2-trifluoroacetamide, and the molecular formula is C10H15ClO3S, Name: N,N-Diethyl-2,2,2-trifluoroacetamide.

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

Kang, Jianlei published the artcileSynthesis of 5-[[[4-methyl-2-(phenyl)-5-thiazolyl]methyl]thio]-1,3-benzodioxole-2,2-dicarboxylic acid derivatives and determination of their activity as PPARδ agonists, Safety of 2,4-Dichlorobenzamide, the publication is Zhongguo Yaowu Huaxue Zazhi (2006), 16(4), 193-197, 207, database is CAplus.

A series of novel 1,3-benzodioxole-2,2-dicarboxylic acid derivatives were synthesized from arylamides and pyrocatechol through a ten-step process and the target compounds were screened in a cell-based transient transactivation assay against human peroxisome proliferator-activated receptor-δ (PPARδ). A series of target compounds were confirmed by fast atom bombardment mass spectrometry (FAB-MS) and ¹H-NMR. The preliminary pharmacol. screening showed that these compounds exhibited definite human PPARδ agonist activity,.

Zhongguo Yaowu Huaxue Zazhi published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H5Cl2NO, Safety of 2,4-Dichlorobenzamide.

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

Tian, Wan-Fa published the artcileVisible-Light Photoredox-Catalyzed Iminyl Radical Formation by N-H Cleavage with Hydrogen Release and Its Application in Synthesis of Isoquinolines, Category: amides-buliding-blocks, the publication is Organic Letters (2018), 20(5), 1421-1425, database is CAplus and MEDLINE.

An unprecedented visible-light photoredox-catalyzed iminyl radical formation by N-H cleavage with H₂ release has been developed. Its application in the synthesis of various isoquinolines, e.g., I, and related polyaromatics in high atom economy at ambient temperature by applying a photosensitizer, Acr⁺-Mes ClO₄^–, and a new cobalt catalyst, Co(dmgH)₂(4-CONMe₂Py)Cl is reported. Mechanistic investigations indicated that the generated iminyl radical initiates the cascade C-N/C-C bonds formation and the catalytic cycle occurs by a simultaneous oxidative as well as reductive quenching pathway.

Organic Letters published new progress about 530-40-5. 530-40-5 belongs to amides-buliding-blocks, auxiliary class Pyridine,Amine,Amide, name is N,N-Diethylisonicotinamide, and the molecular formula is C15H14O3, Category: amides-buliding-blocks.

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

Wang, Xinbo published the artcileAerobic oxidation of secondary benzylic alcohols and direct oxidative amidation of aryl aldehydes promoted by sodium hydride, Category: amides-buliding-blocks, the publication is Tetrahedron (2011), 67(19), 3406-3411, database is CAplus.

We reported herein new reactivities and possible mechanistic implications of a simplest oxidant (NaH/air) uncovered on a broad range of useful transformations, including aerobic alc. oxidations, allylic alc. isomerizations and oxidations, cyclopropyl alc. fragmentations, and direct aryl aldehyde oxidative amidations. These readily implementable transition-metal-free processes feature exceptional material accessibility, operational simplicity, and environmental compatibility, and add new dimensions to its synthetic utilities that are fairly robust yet had not previously been fully realized and systematically explored.

Tetrahedron published new progress about 530-40-5. 530-40-5 belongs to amides-buliding-blocks, auxiliary class Pyridine,Amine,Amide, name is N,N-Diethylisonicotinamide, and the molecular formula is C7H7ClN2S, Category: amides-buliding-blocks.

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

Sathyanarayana, Pochampalli published the artcileIodine-catalyzed oxidative C-C bond cleavage for benzoic acids and benzamides from alkyl aryl ketones, Recommanded Product: 2,4-Dichlorobenzamide, the publication is RSC Advances (2016), 6(27), 22749-22753, database is CAplus.

Iodine-catalyzed oxidative C-C bond cleavage has been performed for the facile synthesis of both benzoic acids and benzamides from readily available alkyl aryl ketones. Addnl. benzylidene acetones and phenylacetylenes were also converted to the corresponding aromatic acids under the same conditions. This approach features the use of inexpensive iodine as a catalyst, broad substrate scope and open air conditions.

RSC Advances published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H5Cl2NO, Recommanded Product: 2,4-Dichlorobenzamide.

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

Lange, Jos H. M. published the artcileNovel 3,4-diarylpyrazolines as potent cannabinoid CB₁ receptor antagonists with lower lipophilicity, Recommanded Product: N-Methyl-N-isopropylsulfamoyl amide, the publication is Bioorganic & Medicinal Chemistry Letters (2005), 15(21), 4794-4798, database is CAplus and MEDLINE.

3,4-Diarylpyrazolines as potent CB₁ receptor antagonists with lipophilicity lower than that of SLV319 are described. The key change was the replacement of the arylsulfonyl group in the original series by a dialkylaminosulfonyl moiety. The absolute configuration (4S) of enantiomer I was established by X-ray diffraction anal. and I showed a close mol. fit with rimonabant in a CB₁ receptor-based model. II exhibited the highest CB₁ receptor affinity (K_i = 24 nM) in this series, as well as very potent CB₁ antagonistic activity (pA ₂ = 8.8) and a high CB₁/CB₂ subtype selectivity (∼147-fold).

Bioorganic & Medicinal Chemistry Letters published new progress about 372136-76-0. 372136-76-0 belongs to amides-buliding-blocks, auxiliary class Sulfamide,Amine,Aliphatic hydrocarbon chain, name is N-Methyl-N-isopropylsulfamoyl amide, and the molecular formula is C4H12N2O2S, Recommanded Product: N-Methyl-N-isopropylsulfamoyl amide.

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