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[ CAS No. 96829-58-2 ] {[proInfo.proName]}

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Chemical Structure| 96829-58-2
Chemical Structure| 96829-58-2
Structure of 96829-58-2 * Storage: {[proInfo.prStorage]}

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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 [ 96829-58-2 ]

CAS No. :96829-58-2 MDL No. :MFCD05662360
Formula : C29H53NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :AHLBNYSZXLDEJQ-FWEHEUNISA-N
M.W : 495.73 Pubchem ID :3034010
Synonyms :
Ro-18-647; Tetrahydrolipstatin
Chemical Name :(S)-(S)-1-((2S,3S)-3-Hexyl-4-oxooxetan-2-yl)tridecan-2-yl 2-formamido-4-methylpentanoate

Calculated chemistry of [ 96829-58-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 24
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 145.36
TPSA : 81.7 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.72
Log Po/w (XLOGP3) : 9.96
Log Po/w (WLOGP) : 6.88
Log Po/w (MLOGP) : 4.66
Log Po/w (SILICOS-IT) : 8.31
Consensus Log Po/w : 7.11

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.6
Solubility : 0.0000123 mg/ml ; 0.0000000249 mol/l
Class : Poorly soluble
Log S (Ali) : -11.6
Solubility : 0.0000000012 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -7.97
Solubility : 0.00000531 mg/ml ; 0.0000000107 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.42

Safety of [ 96829-58-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P273 UN#:N/A
Hazard Statements:H302-H412 Packing Group:N/A
GHS Pictogram:
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