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Mpro 61

CAT: 0013-GTR19210475Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210475Size:5 mg
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Description
Mpro 61 is a non-covalent, high-potency inhibitor targeting the SARS-CoV-2 main protease (Mpro) . It is a valuable research tool for in vitro antiviral studies and for investigating coronavirus replication mechanisms, supporting the development of novel therapeutics.
CAS Number
2679814-93-6
Field of Research
Infectious Disease & Virology
Smiles
O=C1C (C=2C=C (C (=O) N (C2) C=3C=CC=NC3) C4=CC (OCC5=C (Cl) C=CC=C5) =C (F) C (Cl) =C4) =CN (C) C (=O) N1
Molecular Formula
C28H19Cl2FN4O4
Molecular Weight
565.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione
CAS Number2679814-93-6
PubChem CID156587560
IUPAC Name5-[5-[3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1-methylpyrimidine-2,4-dione
Molecular FormulaC28H19Cl2FN4O4
Molecular Weight565.4
XLogP3.8
Topological Polar Surface Area91.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity1080
SMILES
CN1C=C(C(=O)NC1=O)C2=CN(C(=O)C(=C2)C3=CC(=C(C(=C3)Cl)F)OCC4=CC=CC=C4Cl)C5=CN=CC=C5
InChI
InChI=1S/C28H19Cl2FN4O4/c1-34-14-21(26(36)33-28(34)38)18-9-20(27(37)35(13-18)19-6-4-8-32-12-19)17-10-23(30)25(31)24(11-17)39-15-16-5-2-3-7-22(16)29/h2-14H,15H2,1H3,(H,33,36,38)
InChIKey
KIJKUSPNZALBLD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione
CAS: 2679814-93-6
CID: 156587560
Formula: C28H19Cl2FN4O4
MW: 565.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight565.4
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass564.0767387
Monoisotopic Mass564.0767387
Topological Polar Surface Area91.8 Ų
Heavy Atom Count39
Formal Charge0
Complexity1080
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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