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Antiviral agent 25

CAT: 0804-HY-152589Size: 1 EachDry Ice: NoHazardous: No
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Description
Antiviral agent 25 (compound 6g) is a new non-peptide analog covalent inhibitor of SARS-CoV-2 3CLpro. Antiviral agent 25 has a strong inhibitory effect on SARS-CoV-2 3CLpro and SARS-CoV-2 PLpro with IC50 values of 0.118 µM, 0.448 µM, respectively. Antiviral agent 25 has antiviral effect on SARS-CoV-2 with an EC50 value of 7.249 µM[1].
CAS Number
2761367-25-1
UNSPSC
12352005
Target
SARS-CoV
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/antiviral-agent-25.html
Solubility
10 mM in DMSO
Smiles
C/N=C1N=C(N(S\1)C2=CC=CC=C2)C3=CC=C(C=C3)F
Molecular Formula
C15H12FN3S
Molecular Weight
285.34
References & Citations
[1]Ren P, et al. Discovery, synthesis and mechanism study of 2,3,5-substituted [1,2,4]-thiadiazoles as covalent inhibitors targeting 3C-Like protease of SARS-CoV-2. Eur J Med Chem. 2023 Jan 18;249:115129.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Antiviral agent 25
CAS Number2761367-25-1
PubChem CID166642650
IUPAC Name3-(4-fluorophenyl)-N-methyl-2-phenyl-1,2,4-thiadiazol-5-imine
Molecular FormulaC15H12FN3S
Molecular Weight285.3
XLogP3.6
Topological Polar Surface Area53.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity396
SMILES
CN=C1N=C(N(S1)C2=CC=CC=C2)C3=CC=C(C=C3)F
InChI
InChI=1S/C15H12FN3S/c1-17-15-18-14(11-7-9-12(16)10-8-11)19(20-15)13-5-3-2-4-6-13/h2-10H,1H3
InChIKey
YBCTXELRRVXUMP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antiviral agent 25
CAS: 2761367-25-1
CID: 166642650
Formula: C15H12FN3S
MW: 285.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight285.3
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass285.07359673
Monoisotopic Mass285.07359673
Topological Polar Surface Area53.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity396
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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