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SARS-CoV-2 Mpro-IN-50

CAT: 0804-HY-178772Size: 1 EachDry Ice: NoHazardous: No
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Description
SARS-CoV-2 Mpro-IN-50 (Compound 30) is a noncovalent SARS-CoV-2 Mpro inhibitor with an IC50 of 14 nM. SARS-CoV-2 Mpro-IN-50 is also a pan-CoV Mpro inhibitor with IC50 s of 20-190 nM for SARS-CoV-1 Mpro, 229E Mpro, HKU1 Mpro, MERS Mpro, NL63 Mpro and OC43 Mpro. SARS-CoV-2 Mpro-IN-50 has significant antiviral activity against the SARS-CoV-2 omicron variant (EC50 : 22 nM) . SARS-CoV-2 Mpro-IN-50 can be used for coronavirus infections research[1].
CAS Number
3038701-72-0
UNSPSC
12352005
Target
SARS-CoV
Related Pathways
Anti-infection
Field of Research
Infection
Smiles
FC1=CC([C@H]2[C@H](NC([C@H](NC(C(F)(F)F)=O)C(C)C)=O)CN(C(C3=NC=CN4C3=CN=C4)=O)CC2)=CC(F)=C1
Molecular Formula
C25H25F5N6O3
Molecular Weight
552.50
References & Citations
[1]Okabe A, et al. Discovery of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 Main Protease through Computer-Aided Drug Design. J Med Chem. 2025 Oct 23;68 (20) :21330-21345.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CAS Number3038701-72-0
PubChem CID171627983
IUPAC Name(2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
Molecular FormulaC25H25F5N6O3
Molecular Weight552.5
XLogP3.9
Topological Polar Surface Area109
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity898
SMILES
CC(C)[C@H](C(=O)N[C@@H]1CN(CC[C@H]1C2=CC(=CC(=C2)F)F)C(=O)C3=NC=CN4C3=CN=C4)NC(=O)C(F)(F)F
InChI
InChI=1S/C25H25F5N6O3/c1-13(2)20(34-24(39)25(28,29)30)22(37)33-18-11-35(5-3-17(18)14-7-15(26)9-16(27)8-14)23(38)21-19-10-31-12-36(19)6-4-32-21/h4,6-10,12-13,17-18,20H,3,5,11H2,1-2H3,(H,33,37)(H,34,39)/t17-,18+,20+/m0/s1
InChIKey
DSQOUYWQSZADHG-NLWGTHIKSA-N
Chemical Structure
2D Structure
2D structure of (2R)-N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CAS: 3038701-72-0
CID: 171627983
Formula: C25H25F5N6O3
MW: 552.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.5
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass552.19082949
Monoisotopic Mass552.19082949
Topological Polar Surface Area109 Ų
Heavy Atom Count39
Formal Charge0
Complexity898
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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