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SARS-CoV-2-IN-115

CAT: 0931-T210593-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T210593-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2557232-80-9
Target
Dehydrogenase, DNA/RNA Synthesis, SARS-CoV
Related Pathways
Microbiology/Virology, DNA Damage/DNA Repair, Cell Cycle/Checkpoint, Metabolism
Bioactivity
SARS-CoV-2-IN-115 (Compound 3e) is a potent inhibitor of SARS-CoV-2, showing strong antiviral activity in infected Calu-3 cells with an EC50 of 1.7 μM. It effectively inhibits human dihydroorotate dehydrogenase (HsDHODH) activity with an IC50 of 1.5 μM. Importantly, SARS-CoV-2-IN-115 maintains immune response without affecting the proliferation of CD4 T cells.
Smiles
O=C(NC1=CC=C(C#CC2=CC=CC(N)=C2)C=C1)C
Molecular Formula
C16H14N2O
Molecular Weight
250.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[4-[2-(3-aminophenyl)ethynyl]phenyl]acetamide
CAS Number2557232-80-9
PubChem CID175679050
IUPAC NameN-[4-[2-(3-aminophenyl)ethynyl]phenyl]acetamide
Molecular FormulaC16H14N2O
Molecular Weight250.29
XLogP2.4
Topological Polar Surface Area55.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count19
Formal Charge0
Complexity371
SMILES
CC(=O)NC1=CC=C(C=C1)C#CC2=CC(=CC=C2)N
InChI
InChI=1S/C16H14N2O/c1-12(19)18-16-9-7-13(8-10-16)5-6-14-3-2-4-15(17)11-14/h2-4,7-11H,17H2,1H3,(H,18,19)
InChIKey
GDYCMPAYKROXHM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[4-[2-(3-aminophenyl)ethynyl]phenyl]acetamide
CAS: 2557232-80-9
CID: 175679050
Formula: C16H14N2O
MW: 250.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight250.29
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass250.110613074
Monoisotopic Mass250.110613074
Topological Polar Surface Area55.1 Ų
Heavy Atom Count19
Formal Charge0
Complexity371
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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