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SARS-CoV-2-IN-68

CAT: 0804-HY-157144Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-157144Size:1 Each
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Description
SARS-CoV-2-IN-68 (compound 6C) is a covalent SARS-CoV-2 PLpro/Mpro inhibitor with potent antiviral activities. SARS-CoV-2-IN-68 binds to Zn-finger domain of PLpro[1].
CAS Number
2682897-84-1
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-in-68.html
Solubility
10 mM in DMSO
Smiles
CCC1=C(C=CC=C1)N2[Se]C3=CN=CC=C3C2=O
Molecular Formula
C14H12N2OSe
Molecular Weight
303.22
References & Citations
[1]Wandong Liu, et al. Discovery of new non-covalent and covalent inhibitors targeting SARS-CoV-2 papain-like protease and main protease. Bioorg Chem. 2023 Nov:140:106830.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

SARS-CoV-2-IN-68
CAS Number2682897-84-1
PubChem CID169450794
IUPAC Name2-(2-ethylphenyl)-[1,2]selenazolo[5,4-c]pyridin-3-one
Molecular FormulaC14H12N2OSe
Molecular Weight303.23
Topological Polar Surface Area33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity323
SMILES
CCC1=CC=CC=C1N2C(=O)C3=C([Se]2)C=NC=C3
InChI
InChI=1S/C14H12N2OSe/c1-2-10-5-3-4-6-12(10)16-14(17)11-7-8-15-9-13(11)18-16/h3-9H,2H2,1H3
InChIKey
NGSHQDALNNRPFO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2-IN-68
CAS: 2682897-84-1
CID: 169450794
Formula: C14H12N2OSe
MW: 303.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight303.23
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass304.01148
Monoisotopic Mass304.01148
Topological Polar Surface Area33.2 Ų
Heavy Atom Count18
Formal Charge0
Complexity323
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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