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SARS-CoV-2 Mpro-IN-9

CAT: 1410-M37236-01Size: 1 EachDry Ice: NoHazardous: No
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Description
SARS-CoV-2 Mpro-IN-9 (compound c7), a nonpeptidic, noncovalent inhibitor of SARS-CoV-2 main protease (Mpro), exhibits potent inhibitory action (IC50 = 0.085 μM) and improved physicochemical and drug metabolism and pharmacokinetics (DMPK) properties. It effectively suppresses viral replication in SARS-CoV-2-infected Vero E6 cells (EC50 = 1.10 μM) and demonstrates low cytotoxicity (CC50 > 50 μM) .
CAS Number
2754370-99-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
346.34
Molecular Formula
C20H14N2O4
Notes
Research use only, not for human use.
Receptor
SARS-CoV

Chemical Information

SARS-CoV-2 Mpro-IN-9
CAS Number2754370-99-3
PubChem CID168476162
IUPAC Name5,6,7-trihydroxy-2,3-diphenylquinazolin-4-one
Molecular FormulaC20H14N2O4
Molecular Weight346.3
XLogP3.6
Topological Polar Surface Area93.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity554
SMILES
C1=CC=C(C=C1)C2=NC3=CC(=C(C(=C3C(=O)N2C4=CC=CC=C4)O)O)O
InChI
InChI=1S/C20H14N2O4/c23-15-11-14-16(18(25)17(15)24)20(26)22(13-9-5-2-6-10-13)19(21-14)12-7-3-1-4-8-12/h1-11,23-25H
InChIKey
PNPMYLKONYDRLR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2 Mpro-IN-9
CAS: 2754370-99-3
CID: 168476162
Formula: C20H14N2O4
MW: 346.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.3
XLogP33.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass346.09535693
Monoisotopic Mass346.09535693
Topological Polar Surface Area93.4 Ų
Heavy Atom Count26
Formal Charge0
Complexity554
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-155527-01SARS-CoV-2 Mpro-IN-9
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BUP09212-01SARS-CoV-2 Mpro-IN-2
HY-170545SARS-CoV-2 Mpro-IN-35
HY-159932SARS-CoV-2 Mpro-IN-30
HY-163211-01SARS-CoV-2 Mpro-IN-14
HY-161722SARS-CoV-2 Mpro-IN-21
T210160-01SARS-CoV-2 Mpro-IN-18
T206175-01SARS-CoV-2 Mpro-IN-38
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