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[ CAS No. 17912-87-7 ] {[proInfo.proName]}

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Chemical Structure| 17912-87-7
Chemical Structure| 17912-87-7
Structure of 17912-87-7 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Krueger, Nadine ; Kronenberger, Thales ; Xie, Hang , et al. DOI: PubMed ID:

Abstract: The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has forced the development of direct-acting antiviral drugs due to the coronavirus disease 2019 (COVID-19) pandemic. The main protease of SARS-CoV-2 is a crucial enzyme that breaks down polyproteins synthesized from the viral RNA, making it a validated target for the development of SARS-CoV-2 therapeutics. New chem. phenotypes are frequently discovered in natural goods. In the current study, we used a fluorogenic assay to test a variety of natural products for their ability to inhibit SARS-CoV-2 Mpro. Several compounds were discovered to inhibit Mpro at low micromolar concentrations It was possible to crystallize robinetin together with SARS-CoV-2 Mpro, and the X-ray structure revealed covalent interaction with the protease's catalytic Cys145 site. Selected potent mols. also exhibited antiviral properties without cytotoxicity. Some of these powerful inhibitors might be utilized as lead compounds for future COVID-19 research.

Keywords: COVID-19 ; antivirals ; coronavirus ; covalent drugs ; dynamic light scattering ; inhibitors ; main protease ; natural products

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Product Details of [ 17912-87-7 ]

CAS No. :17912-87-7 MDL No. :MFCD00016930
Formula : C21H20O12 Boiling Point : No data available
Linear Structure Formula :C15H10O7C6H10O5 InChI Key :DCYOADKBABEMIQ-OWMUPTOHSA-N
M.W : 464.38 Pubchem ID :5281673
Synonyms :
Myricitrine
Chemical Name :5,7-Dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

Calculated chemistry of [ 17912-87-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 12.0
Num. H-bond donors : 8.0
Molar Refractivity : 111.02
TPSA : 210.51 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 0.51
Log Po/w (WLOGP) : 0.19
Log Po/w (MLOGP) : -2.32
Log Po/w (SILICOS-IT) : -0.46
Consensus Log Po/w : -0.07

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.292 mg/ml ; 0.000629 mol/l
Class : Soluble
Log S (Ali) : -4.5
Solubility : 0.0146 mg/ml ; 0.0000315 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -1.49
Solubility : 14.9 mg/ml ; 0.0321 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 5.32

Safety of [ 17912-87-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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