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SARS-CoV-2 Mpro-IN-50

CAT: 0013-GTR19273432-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19273432-01Size:10 mg
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Description
SARS-CoV-2 Mpro-IN-50 (Compound 30) is a non-covalent inhibitor of SARS-CoV-2 Mpro with an IC50 of 14 nM. This compound also serves as a pan-coronavirus Mpro inhibitor, showing IC50 values ranging from 20 to 190 nM against SARS-CoV-1 Mpro, 229E Mpro, HKU1 Mpro, MERS Mpro, NL63 Mpro, and OC43 Mpro. It exhibits significant antiviral activity against the SARS-CoV-2 omicron variant (EC50: 22 nM) . SARS-CoV-2 Mpro-IN-50 is useful for coronavirus infection research.
CAS Number
3038701-72-0
Smiles
N (C ([C@H] (NC (C (F) (F) F) =O) [C@@H] (C) C) =O) [C@H]1[C@@H] (CCN (C (=O) C=2C=3N (C=NC3) C=CN2) C1) C4=CC (F) =CC (F) =C4
Molecular Formula
C25H25F5N6O3
Molecular Weight
552.51
Storage Conditions
-20°C
Notes
For research use only.

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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