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[ CAS No. 529-44-2 ] {[proInfo.proName]}

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Chemical Structure| 529-44-2
Chemical Structure| 529-44-2
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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 [ 529-44-2 ]

CAS No. :529-44-2 MDL No. :MFCD00006827
Formula : C15H10O8 Boiling Point : -
Linear Structure Formula :(HO)3C6H2C9H2O2(OH)3 InChI Key :IKMDFBPHZNJCSN-UHFFFAOYSA-N
M.W : 318.24 Pubchem ID :5281672
Synonyms :
Cannabiscetin;LDN-0014058;HSDB 7682;NSC 407290
Chemical Name :3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

Calculated chemistry of [ 529-44-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 8.0
Num. H-bond donors : 6.0
Molar Refractivity : 80.06
TPSA : 151.59 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 1.18
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : -1.08
Log Po/w (SILICOS-IT) : 1.06
Consensus Log Po/w : 0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.314 mg/ml ; 0.000988 mol/l
Class : Soluble
Log S (Ali) : -3.96
Solubility : 0.035 mg/ml ; 0.00011 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.66
Solubility : 0.698 mg/ml ; 0.00219 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.27

Safety of [ 529-44-2 ]

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