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SARS-CoV MPro-IN-1

CAT: 0013-GTR19190818-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19190818-01Size:1 mg
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Description
MPro inhibitor 11b is a potent SARS-CoV-2 main protease inhibitor, demonstrating an IC50 of 0.04 μM. It effectively reduces viral yield and RNA copy numbers in infected Vero E6 cells, with an EC50 of 0.72 μM. This compound is a valuable tool for antiviral research targeting coronavirus replication mechanisms in vitro.
CAS Number
2413716-71-7
Field of Research
Infectious Disease & Virology
Smiles
C (N[C@@H] (CC1=CC (F) =CC=C1) C (N[C@@H] (C[C@H]2C (=O) NCC2) C=O) =O) (=O) C3=CC=4C (N3) =CC=CC4
Molecular Formula
C25H25FN4O4
Molecular Weight
464.49
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

SARS-CoV MPro-IN-1

3-fluoro-Nalpha-(1H-indol-2-ylcarbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-fluoro-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.72 M). It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a secondary carboxamide, an aldehyde, an oligopeptide, an indolecarboxamide, a member of pyrrolidin-2-ones and a member of monofluorobenzenes.

CAS Number2413716-71-7
PubChem CID146672237
IUPAC NameN-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide
Molecular FormulaC25H25FN4O4
Molecular Weight464.5
XLogP2.4
Topological Polar Surface Area120
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity765
SMILES
C1CNC(=O)[C@@H]1C[C@@H](C=O)NC(=O)[C@H](CC2=CC(=CC=C2)F)NC(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1
InChIKey
HCRBVFBQANEDDM-CUWPLCDZSA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV MPro-IN-1
CAS: 2413716-71-7
CID: 146672237
Formula: C25H25FN4O4
MW: 464.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.5
XLogP32.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass464.18598345
Monoisotopic Mass464.18598345
Topological Polar Surface Area120 Ų
Heavy Atom Count34
Formal Charge0
Complexity765
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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