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PLpro/RBD-IN-1

CAT: 0804-HY-149256-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-149256-01Size:1 mg
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Description
PLpro/RBD-IN-1 (compound 5) is a dual SARS-CoV-2 PLpro and spike protein RBD inhibitor with IC50s of 7.197 μM and 8.673 μM, respectively[1].
CAS Number
1282451-83-5
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
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/plpro-rbd-in-1.html
Solubility
10 mM in DMSO
Smiles
NC1=C(C=CC=C1)C2=NOC(C3=CC=NC=C3)=N2
Molecular Formula
C13H10N4O
Molecular Weight
238.24
Precautions
P261-P280-P302+P352
References & Citations
[1]Mohammed Salah Ayoup, et al. Repurposing 1,2,4-oxadiazoles as SARS-CoV-2 PLpro inhibitors and investigation of their possible viral entry blockade potential. Eur J Med Chem. 2023 Apr 5;252:115272.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

PLpro/RBD-IN-1
CAS Number1282451-83-5
PubChem CID61832598
IUPAC Name2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)aniline
Molecular FormulaC13H10N4O
Molecular Weight238.24
XLogP1.7
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity270
SMILES
C1=CC=C(C(=C1)C2=NOC(=N2)C3=CC=NC=C3)N
InChI
InChI=1S/C13H10N4O/c14-11-4-2-1-3-10(11)12-16-13(18-17-12)9-5-7-15-8-6-9/h1-8H,14H2
InChIKey
JAUZELUMYXAVEN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PLpro/RBD-IN-1
CAS: 1282451-83-5
CID: 61832598
Formula: C13H10N4O
MW: 238.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight238.24
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass238.08546096
Monoisotopic Mass238.08546096
Topological Polar Surface Area77.8 Ų
Heavy Atom Count18
Formal Charge0
Complexity270
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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