29 Results for "

DFT/TDDFT calculations

" in MedChemExpress (MCE) Product Catalog:
Products (29)

29 Results for "DFT/TDDFT calculations" in MCE Product Catalog:

Cat. No.: HY-108260
CAS No.: 239101-33-8
Purity:  99.32%
Synonyms: GT-56-252
Target:  

Ferroptosis

Research Areas:  

Cardiovascular Disease

Deferitrin (GT-56-252), a desferrithiocin (DFT) analogue, is an orally active trident iron chelator. Deferitrin is used for chronic iron overload due to transfusional therapy. Deferitrin has the potential for beta-thalassemia major .
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Cat. No.: HY-116772
CAS No.: 40601-76-1
Purity:  99.39%
Synonyms: Irganox 1790
Research Areas:  

Others

Cyanox CY 1790 (Irganox 1790) is a synthetic phenolic antioxidant. Cyanox CY 1790 is mainly used to protect polyolefin materials such as polypropylene and polyethylene from thermo-oxidative degradation during processing (high temperature) and service .
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Cat. No.: HY-W017469
CAS No.: 487-68-3
Synonyms: 2,4,6-Trimethylbenzaldehyde
Mesitaldehyde (2,4,6-Trimethylbenzaldehyde) is an ortho-alkyl benzaldehyde and a substrate for photocyclization. When excited by light in the solid state, mesitaldehyde undergoes γ-hydrogen abstraction, which generates a triplet-excited 1,4-diradical or enol intermediate and forms benzocyclobutenol. Mesitaldehyde produces benzocyclobutenol as the sole product with high selectivity via photolysis of its solid-state inclusion complex; in contrast, its photolysis in solution yields a mixture of cyclobutenol and trimesic acid .
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Cat. No.: HY-45609
CAS No.: 150465-29-5
L-Cysteine S-sulfate sodium hydrate is an S-sulfated derivative of L-cysteine (HY-Y0337). L-Cysteine S-sulfate sodium hydrate is the substrate for cystine lyase, it can be used in mass spectrometry and chromatography analyses .
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Cat. No.: HY-W007729
CAS No.: 79069-13-9
Boc-L-Alaninol is a Boc-protected chiral amino alcohol. Boc-L-Alaninol can be used in the synthesis of optically active bipyridine-containing polymers .
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Cat. No.: HY-69085
CAS No.: 186407-74-9
4-Bromo-1H-indazole is a carbonic anhydrase inhibitor, with an IC50 of 0.403 mM and a Ki of 0.383 mM against hCA-I, as well as an IC50 of 0.700 mM and a Ki of 0.935 mM against hCA-II. 4-Bromo-1H-indazole reduces the catalytic activity of human I and II isoforms of carbonic anhydrase .
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Cat. No.: HY-W087919
CAS No.: 3857-25-8
5-Methyl-2-furanmethanol is a caramel flavor compound with an odor threshold of 0.10 mg/kg. 5-Methyl-2-furanmethanol carries a characteristic caramel, bread-like aroma. 5-Methyl-2-furanmethanol can be used in research on cosmetics and flavorings .
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Cat. No.: HY-W004606
CAS No.: 6267-02-3
Synonyms: DM-AD
Research Areas:  

Others

9,9-Dimethyl-9,10-dihydroacridine (DM-AD) is an electron-donating group with hole transport mobility, which serves as a building block for the synthesis of organic semiconductors and light-emitting emitters. 9,9-Dimethyl-9,10-dihydroacridine can form donor-acceptor-donor type thermally activated delayed fluorescence emitters. 9,9-Dimethyl-9,10-dihydroacridine undergoes oxidation to form radical cations, which further participate in dimerization or oligomerization reactions .
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Cat. No.: HY-D1752
CAS No.: 522592-13-8
Synonyms: D-22421
JC-9 (D-22421) is a green-fluorescent probe used for ratiometric calculation of mitochondrial membrane potential.
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Cat. No.: HY-W012869
CAS No.: 611-20-1
Research Areas:  

Cancer

2-Hydroxybenzonitrile is a biochemical reagent. It serves as a precursor for compounds associated with thromboembolic diseases and for reagents that regulate anti-tumor cytotoxicity .
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Cat. No.: HY-178150
CAS No.: 2803921-87-9
Target:  

Wee1

Research Areas:  

Cancer

WEE1-IN-14 (Compound 14) is a selective WEE1 inhibitor (IC50: 0.5 nM in L-RB-FEP calculations, 1.0 nM in ADP-Glo kinase assay). Inhibition of Wee1 in cancer cells disrupts the G2-M checkpoint, removes the regulatory controls on the cell cycle, and leads to early onset of mitotic failure followed by apoptosis of tumor cells. Therefore, WEE1-IN-14 is a useful tool for studying cancer biology .
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Cat. No.: HY-W034043
CAS No.: 1335047-34-1
[Ir(dF(Me)ppy)2(dtbbpy)]PF6 is a blue-green luminescent material. [Ir(dF(Me)ppy)2(dtbbpy)]PF6 exhibits irregular emission, with its emission peak maxima located at 498, 512, and 519 nM, respectively. [Ir(dF(Me)ppy)2(dtbbpy)]PF6 can serve as an electrochemiluminescence-based biological probe .
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Cat. No.: HY-161068
Research Areas:  

Infection

hACE2/SP-IN-1 (compound 7a) is a dual inhibitor of hACE2 and coronavirus spike protein. hACE2/SP-IN-1 can bind to the spike protein and block cell entry, preventing SARS-CoV-2 from infecting human cells .
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Cat. No.: HY-N12964
CAS No.: 106941-27-9
4-Hydroxycanthin-6-one is a novel quinoline alkaloid isolated from the stem bark of the tree Ailanthus altissima. Five other known compounds were also found in the study. The structures of the new compounds were determined by interpretation of physical and spectroscopic data, and their absolute configurations were determined by electronic circular dichroism spectroscopy and quantum chemical calculations. These compounds showed significant inhibitory activity against lipopolysaccharide (LPS)-induced nitric oxide (NO) production in RAW 264.7 cells, showing potential anti-inflammatory properties .
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Cat. No.: HY-155242
Research Areas:  

Cancer

VEGFR-2-IN-36 (compound 15) is a VEGFR-2 inhibitor (IC50: 0.067 μM) and inducer of apoptosis with anticancer activity. VEGFR-2-IN-36 upregulates BAX levels and downregulates Bcl-2 levels. VEGFR-2-IN-36 is toxic to cancer cells, MCF-7 (IC50=0.42 μM) and HepG2 (IC50=0.22 μM) .
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Cat. No.: HY-178353
EGFR/Cytokine-IN-1 is an EGFR (IC50 = 0.03 μM) and Cytokine inhibitor (TNF-α, IC50 = 3.1 μM; IL-6, IC50 = 1.6 μM). EGFR/Cytokine-IN-1 shows potent anticancer activity on A549 and MCF7, respectively. EGFR/Cytokine-IN-1 significantly reduces IL-6 and TNF-α levels in A549 cells, and also shows promising ADMET profiles. EGFR/Cytokine-IN-1 can induce apoptosis in a dose-dependent manner. compound 5h can be used for the study of breast cancer and lung cancer .
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Cat. No.: HY-179493
CAS No.: 3002069-20-4
Research Areas:  

Infection

DHFR-IN-25 (Compound N2) is a type of inhibitor of dihydrofolate reductase (DHFR). DHFR-IN-25 is a broad-spectrum and highly effective antibacterial agent, particularly showing significant effects on Candida albicans and Staphylococcus aureus. DHFR-IN-25 can be used for the study of local anti-infection .
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Cat. No.: HY-157015
Target:  

Fungal

Research Areas:  

Infection

Antifungal agent 81(G22)exhibitsexcellent in vitro antifungal activities against Valsa mali withIC50values of 0.48 mg/L. Antifungal agent 81also exhibits excellent in vivo protective againstV. maliat 40 mg/L .
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Cat. No.: HY-155239
CAS No.: 2634356-52-6
Target:  

VEGFR

Research Areas:  

Cancer

VEGFR-2-IN-35 (compound 7) is a potent VEGFR-2 inhibitor with IC50=37 nM. VEGFR-2-IN-35 inhibits MCF-7 and HCT 116 cancer cells with IC50 values of 10.56 and 7.07 μM, respectively .
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Cat. No.: HY-W706725
CAS No.: 2733842-09-4
2-Hydroxybenzonitrile-d4 is the deuterated-labeled 2-Hydroxybenzonitrile (HY-W012869). 2-Hydroxybenzonitrile is a biochemical reagent. It serves as a precursor for compounds associated with thromboembolic diseases and for reagents that regulate anti-tumor cytotoxicity .
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