2-Chloro--(4-hy-droxy-phen-yl)acetamide.

The title compound, CHClNO, is significantly distorted from planarity, with a twist angle between the planes through the hy-droxy-benzene and acetamide groups being 23.5 (2)°. This conformation is supported by intra-molecular C-H⋯O and N-H⋯Cl contacts.

Synthesis, crystal structure and Hirshfeld surface analysis of 2-{4-[(2-chloro-phen-yl)meth-yl]-3-methyl-6-oxopyridazin-1-yl}--phenyl-acetamide.

In the title mol-ecule, CHClNO, the 2-chloro-phenyl group is disordered to a small extent [occupancies 0.875 (2)/0.125 (2)].

Unlocking Benzosampangine's Potential: A Computational Approach to Investigating, Its Role as a PD-L1 Inhibitor in Tumor Immune Evasion via Molecular Docking, Dynamic Simulation, and ADMET Profiling.

The interaction between programmed cell death protein 1 (PD-1) and its ligand PD-L1 plays a crucial role in tumor immune evasion, presenting a critical target for cancer immunotherapy. Despite being effective, current monoclonal antibodies present some drawbacks such as high costs, toxicity, and resistance development. Therefore, the development of small-molecule inhibitors is necessary, especially those derived from natural sources.

Synthesis, crystal structure and Hirshfeld surface of ethyl 2-[2-(methyl-sulfan-yl)-5-oxo-4,4-diphenyl-4,5-di-hydro-1-imidazol-1-yl]acetate (thio-phenytoin derivative).

The di-hydro-imidazole ring in the title mol-ecule, CHNOS, is slightly distorted and the lone pair on the tri-coordinate nitro-gen atom is involved in intra-ring π bonding. The methyl-sulfanyl substituent lies nearly in the plane of the five-membered ring while the ester substituent is rotated well out of that plane. In the crystal, C-H⋯O hydrogen bonds form inversion dimers, which are connected along the - and axis directions by additional C-H⋯O hydrogen bonds, forming layers parallel to the plane.

Synthesis, crystal structure and Hirshfeld surface analysis of 1-[3-(2-oxo-3-phenyl-1,2-di-hydro-quinoxalin-1-yl)prop-yl]-3-phenyl-1,2-di-hydro-quinoxalin-2-one.

In the title compound, CHNO, the di-hydro-quinoxaline units are both essentially planar with the dihedral angle between their mean planes being 64.82 (4)°. The attached phenyl rings differ significantly in their rotational orientations with respect to the di-hydro-quinoxaline planes.

Synthesis, crystal structure and Hirshfeld surface analysis of 2-[(4-hy-droxy-phen-yl)amino]-5,5-diphenyl-1-imidazol-4(5)-one.

In the title mol-ecule, CHNO, the five-membered ring is slightly ruffled and dihedral angles between the pendant six-membered rings and the central, five-membered ring vary between 50.78 (4) and 86.78 (10)°.

Synthesis, crystal structure and Hirshfeld surface analysis of 2-phenyl-3-(prop-2-yn-1-yl-oxy)quin-oxaline.

In the title compound, CHNO, the quinoxaline moiety shows deviations of 0.0288 (7) to -0.0370 (7) Å from the mean plane (r.

Crystal structure and Hirshfeld surface analysis of 3-phenyl-1-{3-[(3-phenyl-quinoxalin-2-yl)-oxy]prop-yl}-1,2-di-hydro-quinoxalin-2-one.

In the title compound, CHNO, the quinoxaline units are distinctly non-planar and twisted end-to-end. In the crystal, C-H⋯O and C-H⋯N hydrogen bonds link the mol-ecules into chains extending along the -axis direction. The chains are linked through π-stacking inter-actions between inversion-related quinoxaline moieties.

2-[4-(2-Chloro-benz-yl)-3-methyl-6-oxo-1,6-di-hydro-pyridazin-1-yl]--(4-fluoro-phen-yl)acetamide.

The conformation of the title mol-ecule, CHClFNO, is partly determined by an intra-molecular C-H⋯O hydrogen bond, which leads to a dihedral angle of 14.7 (4)° between the fluoro-benzene ring and the acetamide group. The 2-chloro-benzyl group is rotationally disordered over two orientations in a 0.

Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy frameworks and in-Silico drug-targeting PFKFB3 kinase of novel triazolequinoxalin derivative (TZQ) as a therapeutic Strategy against cancer.

Overall, drug design is a dynamic and evolving field, with researchers constantly working to improve their understanding of molecular interactions, develop new computational methods, and explore innovative techniques for creating effective and safe medications. The process can involve steps such as the identification of targets, the discovery of lead compounds, lead optimization, preliminary testing, human trials, regulatory approval and finally post-marketing surveillance, all aimed at bringing a new drug from concept to market. In this article, the synthesis of the novel triazolequinoxalin () 1-((1-hexyl-1H-1,2,3-triazol-5-yl)methyl)-3-phenylquinoxalin-2(1H)-one () is reported.

Novel Pyrazole-Based Benzofuran Derivatives as Anticancer Agents: Synthesis, Biological Evaluation, and Molecular Docking Investigations.

In this work, the design, synthesis, and mechanistic studies of novel pyrazole-based benzofuran derivatives 1-8 as anticancer agents were discussed. Cytotoxic potency of the title compounds was evaluated against the lung carcinoma A-549, human-derived colorectal adenocarcinoma HT-29, breast adenocarcinoma MCF-7 cells as well as mouse fibroblast 3T3-L1 cells using XTT assay. Anticancer mechanistic studies were carried out with flow cytometry.

Diethyl 2,2'-[({2-chloro-5-[(2-eth-oxy-2-oxoeth-yl)(2-methyl-indolin-1-yl)carbamo-yl]phen-yl}sulfon-yl)aza-nedi-yl]di-acetate.

The majority of the title mol-ecule, CHClNOS, is disordered over two closely spaced sets of sites; the site occupancy of the major component = 0.542 (3). The conformation of each component is approximately U-shaped with the chloro-benzene ring forming the base and the indolinyl and sulfamoyl groups the sides; an intra-molecular C-H⋯Cl hydrogen bond possibly contributes to the stabilization of the conformation.

Synthesis, design, , and (streptozotocin-induced diabetes in mice) biological evaluation of novels -arylacetamide derivatives.

The organic compounds 2-chloro--(aryl)acetamide and 2-azido--(aryl)acetamide were synthesized and analyzed using H, C NMR. The acute oral toxicity study was carried out according to OECD guidelines, which approve that the compounds (Ps18 and 153) were nontoxic. In addition, the compounds were evaluated for its antidiabetic and antihyperglycemic properties ( and ) and for antioxidant activity by utilizing several tests as 1,1-diphenyl2-picrylhydrazyl , (2,2'-azino-bis(3-ethyl benzthiazoline-6-sulfonicacid) , reducing power test and hydrogen peroxide activity .

5,6,7,8-Tetra-hydro-[1,2,4]triazolo[5,1-]quinazolin-9(4)-one.

The triazole ring in the title mol-ecule, CHNO, is not quite coplanar with the six-membered ring to which it is fused, the dihedral angle between the two least-squares planes being 2.52 (6)°. In the crystal, a layered structure is formed by N-H⋯N and C-H⋯O hydrogen bonds plus slipped π-stacking inter-actions, with the fused cyclo-hexene rings projecting to either side.

3-Methyl-2-(methyl-sulfan-yl)-5,5-diphenyl-3,5-di-hydro-4-imidazol-4-one.

In the title mol-ecule, CHNOS, the di-hydro-imidazolone ring is slightly puckered and the methyl-sulfanyl group is nearly coplanar with it. In the crystal, two sets of C-H⋯O hydrogen bonds form corrugated layers of mol-ecules parallel to the plane. The layers pack with normal van der Waals contacts between them.

-(4-Methoxy-2-nitrophenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide.

The quinoxaline unit in the title mol-ecule, CHNO, is slightly puckered [dihedral angle between the rings = 2.07 (12)°] while the whole mol-ecule adopts an L-shaped conformation. Intra-molecular hydrogen bonding determines the orientation of the substituted phenyl ring and the amide nitro-gen atom is almost planar.

2-(3-Methyl-2-oxoquinoxalin-1-yl)--(4-methyl-phen-yl)acetamide.

The quinoxaline moiety in the title mol-ecule, CHNO, is not quite planar and the -tolyl group is rotationally disordered over two nearly equally populated sets of sites. In the crystal, N-H⋯O and C-H⋯O hydro-gen bonds form chains extending along the -axis direction. Due to the disorder of the -tolyl rings, short C⋯C distances are observed between adjacent chains.

15,15-Diphenyl-2,3,4,5,6,8,9,11,12-octa-hydro-imidazo[2,1-][1,4,12]trioxa[7]thia-[9]azacyclo-tetra-decin-14(15)-one.

The title mol-ecule, CHNOS, adopts a cup-shaped conformation. In the crystal, layers lying parallel to the plane are formed by C-H⋯O hydrogen bonds and C-H⋯π(ring) inter-actions. The layers stack along the -axis direction through normal van der Waals inter-actions.

3-(2-Bromo-eth-yl)-5,5-di-phenyl-imidazolidine-2,4-dione.

The imidazolidine ring in the title mol-ecule, CHBrNO, is slightly ruffled [r.m.s.

[Cu(dipicolinoylamide)(NO)(HO)] as anti-COVID-19 and antibacterial drug candidate: Design, synthesis, crystal structure, DFT and molecular docking.

For first time the new N-picolinoypicolinlamide was obtained as in situ ligand during the reaction of 2,4,6-ris(2-pyridyl)-,3,5-triazine with aqueous solution of CuNO·3HO and formed the corresponding complex [Cu(dipicolinoylamide)(NO)(HO)]. The crystal structure of the obtained complex was determined by x-ray structure. The complex crystallizes in space group P2/n,  = 10.

2-Azido--(4-methyl-phen-yl)acetamide.

The asymmetric unit of the title compound, CHNO, comprises three independent mol-ecules, two pairs of which differ significantly in the rotational orientation of the azido group and one pair having very similar conformations; the N-N-C-C torsion angles are -173.9 (2), -102.7 (2) and -173.

Crystal structure of ethyl 2-{4-[(2-oxo-3-phenyl-1,2-di-hydro-quinoxalin-1-yl)meth-yl]-1-1,2,3-triazol-1-yl}acetate.

The quinoxaline portion of the title mol-ecule, CHNO, is not quite planar as indicated by a dihedral angle of 3.38 (7)° between the constituent rings. The mol-ecule is 'U-shaped', which is consolidated by an intra-molecular anti-parallel carbonyl electrostatic inter-action with C··O distances of 2.

3-Isobutyl-5,5-di-phenyl-imidazolidine-2,4-dione.

The imidazolidine ring in the title mol-ecule, CHNO, is slightly 'ruffled'. In the crystal, a layer structure is generated by N-H⋯O and C-H⋯O hydrogen bonds plus C-H⋯π(ring) inter-actions.

Ethyl 2-[4-(4-meth-oxy-benz-yl)-3-methyl-6-oxopyridazin-1-yl]acetate.

In the title mol-ecule, CHNO, the inner part of the ester substituent is nearly perpendicular to the di-hydro-pyridazine ring, forming a dihedral angle of 83.21 (7)°. In the crystal, inversion dimers are formed by pairwise C-H⋯O inter-actions with the dimers connected into chains extending along the -axis direction by C-H⋯π(ring) inter-actions.