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[ CAS No. 568-73-0 ] {[proInfo.proName]}

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Chemical Structure| 568-73-0
Chemical Structure| 568-73-0
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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 [ 568-73-0 ]

CAS No. :568-73-0 MDL No. :
Formula : C18H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :AIGAZQPHXLWMOJ-UHFFFAOYSA-N
M.W : 276.29 Pubchem ID :114917
Synonyms :
Tanshinone A
Chemical Name :1,6-Dimethylphenanthro[1,2-b]furan-10,11-dione

Calculated chemistry of [ 568-73-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 80.24
TPSA : 47.28 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 3.69
Log Po/w (WLOGP) : 4.1
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 4.95
Consensus Log Po/w : 3.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.41
Solubility : 0.0108 mg/ml ; 0.0000392 mol/l
Class : Moderately soluble
Log S (Ali) : -4.37
Solubility : 0.0117 mg/ml ; 0.0000423 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.91
Solubility : 0.0000344 mg/ml ; 0.000000124 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.28

Safety of [ 568-73-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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