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[ CAS No. 484-12-8 ] {[proInfo.proName]}

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Chemical Structure| 484-12-8
Chemical Structure| 484-12-8
Structure of 484-12-8 * 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 [ 484-12-8 ]

CAS No. :484-12-8 MDL No. :MFCD00076049
Formula : C15H16O3 Boiling Point : -
Linear Structure Formula :- InChI Key :MBRLOUHOWLUMFF-UHFFFAOYSA-N
M.W : 244.29 Pubchem ID :10228
Synonyms :
Osthol;NSC 31868;Ostol;Ostole;7-Methoxy-8-(3-methyl-2-butenyl)coumarin
Chemical Name :7-Methoxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one

Calculated chemistry of [ 484-12-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.27
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.7
TPSA : 39.44 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.93
Log Po/w (XLOGP3) : 3.81
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 4.03
Consensus Log Po/w : 3.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.97
Solubility : 0.0263 mg/ml ; 0.000108 mol/l
Class : Soluble
Log S (Ali) : -4.33
Solubility : 0.0113 mg/ml ; 0.0000464 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.01
Solubility : 0.00237 mg/ml ; 0.00000968 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.13

Safety of [ 484-12-8 ]

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:

Application In Synthesis of [ 484-12-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 484-12-8 ]

[ 484-12-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 484-12-8 ]
  • [ 489-53-2 ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate; 3-chloro-benzenecarboperoxoic acid; In dichloromethane; for 1.5h;Cooling with ice; 938.5 mg of osthol (CAS number 484-12-8) were weighed and placed into 250 mL three- necked round bottom flask. Then 40 mL of 10% NaHC03 were added into the flask and stirred well while the reaction mixture was cooled using an ice bath. 1392 mg of mCPBA (m-chloroperbenzoic acid) were dissolved in 20 mL of dichloromethane, and then added dropwise into the flask at last. The reaction was allowed to proceed during about 1.5 hours.About 200 mL of saturated NaHC03 solution and about 200 mL of diethyl ether were added to the reaction system. The mixture was then transferred into a separating funnel. The organic layer was washed with saturated NaHC03 3 times to remove the mCPBA, then washed with sodium sulfite solution to remove the peroxide, and finally washed 3 times with saturated NaCl solution until the pH was neutral. The organic layer was dried with anhydrous Na2S04 , then after filter, concentrated on Rotavapor(600 mbar, 30C). The solvent was then removed and 0.979 g of crude enantiomeric sample was obtained.The crude enantiomeric compound was purified by flash chromatography using a silica column (Interchim PuriFlash 50muetaiota, 80g, 20 cmx 3cm ID). The crude sample was dissolved in 3 mL of EtOAc, loaded onto the column, and eluted at 20 mL/min with a mixture of 65% cyclohexane and 35% EtOAc. The fractions eluting between 22.5 and 31.5 min were pooled, treated with Na2S04, filtered, and dried. 712 mg of pure enantiomeric mixture of the compound according to Formula (II) were obtained.The enantiomers of the compound according to Formula (II) were separated from the crude enantiomeric mixture by preparative chiral liquid chromatography using a 250 x 20 mm i.d. Chiralcel OD (Daicel Chemical Industries) column eluted at 4 mL/min with 80% cyclohexane and 20% isopropanol. 20 aliquots of a 0.2 mg/n L solution of pure enantiomeric compound were injected. The fractions eluting between 29.4 and 31.0 min, which contained the R-enantiomer, were pooled from 12 injections. Finally, 9.8 mg of pure R-enantiomer were obtained.
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