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SARS-CoV-2 PLpro-IN-2

CAT: 0013-GTR19273297-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19273297-01Size:10 mg
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Description
SARS-CoV-2 PLpro-IN-2 (Compound 12) is a highly selective inhibitor of the SARS-CoV-2 papain-like protease (PLpro) with an IC50 of 0.06 μM. It effectively inhibits viral replication and immune evasion. In HeLa-ACE2 cells, SARS-CoV-2 PLpro-IN-2 demonstrates antiviral activity with an EC50 of 2.9 μM. This compound shows potential for use in COVID-19 research.
CAS Number
1581755-42-1
Smiles
[C@@H] (C) (C=1C2=C (C=CC1) C=CC=C2) N3CCC (C (NCC4=CC=C (Cl) C=C4) =O) CC3
Molecular Formula
C25H27ClN2O
Molecular Weight
406.95
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-[(4-chlorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
CAS Number1581755-42-1
PubChem CID90670163
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
Molecular FormulaC25H27ClN2O
Molecular Weight406.9
XLogP5.3
Topological Polar Surface Area32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity525
SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)N3CCC(CC3)C(=O)NCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H27ClN2O/c1-18(23-8-4-6-20-5-2-3-7-24(20)23)28-15-13-21(14-16-28)25(29)27-17-19-9-11-22(26)12-10-19/h2-12,18,21H,13-17H2,1H3,(H,27,29)/t18-/m1/s1
InChIKey
WYSVTAFOGXZFNZ-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of N-[(4-chlorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
CAS: 1581755-42-1
CID: 90670163
Formula: C25H27ClN2O
MW: 406.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.9
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass406.1811912
Monoisotopic Mass406.1811912
Topological Polar Surface Area32.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity525
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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