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SARS-CoV-2 Mpro-IN-52

CAT: 0013-GTR19273815-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19273815-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SARS-CoV-2 Mpro-IN-52 (compound 47) is a potent inhibitor of the SARS-CoV-2 main protease (MPro) with an EC50 of 0.0099 μM, exhibiting antiviral activity. It shows strong and broad-spectrum activity against MERS, OC43, and 229E, with EC50 values of 0.00961, 0.138, and 0.117 μM, respectively. SARS-CoV-2 Mpro-IN-52 is applicable for COVID-19 research.
CAS Number
3035282-25-5
Smiles
C (=O) (C1=C (C (C (F) (F) F) =CC (Br) =C1) N2C[C@H] (NC (=O) C=3C=4C (NC (=O) C3) =C (F) C=CC4) CC2) N5CCOCC5
Molecular Formula
C26H23BrF4N4O4
Molecular Weight
611.39
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-[(3R)-1-[4-bromo-2-(morpholine-4-carbonyl)-6-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-8-fluoro-2-oxo-1H-quinoline-4-carboxamide
CAS Number3035282-25-5
PubChem CID171516313
IUPAC NameN-[(3R)-1-[4-bromo-2-(morpholine-4-carbonyl)-6-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-8-fluoro-2-oxo-1H-quinoline-4-carboxamide
Molecular FormulaC26H23BrF4N4O4
Molecular Weight611.4
XLogP3.1
Topological Polar Surface Area91
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count39
Formal Charge0
Complexity991
SMILES
C1CN(C[C@@H]1NC(=O)C2=CC(=O)NC3=C2C=CC=C3F)C4=C(C=C(C=C4C(F)(F)F)Br)C(=O)N5CCOCC5
InChI
InChI=1S/C26H23BrF4N4O4/c27-14-10-18(25(38)34-6-8-39-9-7-34)23(19(11-14)26(29,30)31)35-5-4-15(13-35)32-24(37)17-12-21(36)33-22-16(17)2-1-3-20(22)28/h1-3,10-12,15H,4-9,13H2,(H,32,37)(H,33,36)/t15-/m1/s1
InChIKey
XUZVJNNDQFQTOU-OAHLLOKOSA-N
Chemical Structure
2D Structure
2D structure of N-[(3R)-1-[4-bromo-2-(morpholine-4-carbonyl)-6-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-8-fluoro-2-oxo-1H-quinoline-4-carboxamide
CAS: 3035282-25-5
CID: 171516313
Formula: C26H23BrF4N4O4
MW: 611.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight611.4
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass610.08388
Monoisotopic Mass610.08388
Topological Polar Surface Area91 Ų
Heavy Atom Count39
Formal Charge0
Complexity991
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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