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SARS-CoV-2 Mpro-IN-9

CAT: 0804-HY-155527-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-155527-01Size:1 mg
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Description
SARS-CoV-2 Mpro-IN-9 (compound c7) is a nonpeptidic, noncovalent SARS-CoV-2 Mpro inhibitor (IC50=0.085 μM), with improved physicochemical and drug metabolism and pharmacokinetics (DMPK) properties. SARS-CoV-2 Mpro-IN-9 inhibits viral replication (EC50=1.10 μM) in SARS-CoV-2-infected Vero E6 cells, while exhibits low cytotoxic effects (CC50>50 μM) [1].
CAS Number
2754370-99-3
UNSPSC
12352005
Target
SARS-CoV
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/sars-cov-2-mpro-in-9.html
Solubility
10 mM in DMSO
Smiles
O=C1N(C2=CC=CC=C2)C(C3=CC=CC=C3)=NC4=C1C(O)=C(O)C(O)=C4
Molecular Formula
C20H14N2O4
Molecular Weight
346.34
References & Citations
[1]Zhang K, et al. Discovery of quinazolin-4-one-based non-covalent inhibitors targeting the severe acute respiratory syndrome coronavirus 2 main protease (SARS-CoV-2 Mpro) . Eur J Med Chem. 2023 Sep 5;257:115487.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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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