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SARS-CoV-2-IN-75

CAT: 0931-T87357-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T87357-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2738323-08-3
Target
SARS-CoV
Related Pathways
Microbiology/Virology
Bioactivity
SARS-CoV-2-IN-75 (compound 13), a chloroacetamide-based inhibitor, effectively suppresses cellular replication of SARS-CoV-2. It achieves a half-log reduction in viral titer (EC 68) at a concentration of 3 μM [1].
Smiles
N(C(C(NC(C)(C)C)=O)C=1C=CC=NC1)(C(CCl)=O)C2=CC=C(C(C)(C)C)C=C2
Molecular Formula
C23H30ClN3O2
Molecular Weight
415.96
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

SARS-CoV-2-IN-75
CAS Number2738323-08-3
PubChem CID162533692
IUPAC NameN-tert-butyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide
Molecular FormulaC23H30ClN3O2
Molecular Weight416.0
XLogP4.5
Topological Polar Surface Area62.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity559
SMILES
CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)CCl
InChI
InChI=1S/C23H30ClN3O2/c1-22(2,3)17-9-11-18(12-10-17)27(19(28)14-24)20(16-8-7-13-25-15-16)21(29)26-23(4,5)6/h7-13,15,20H,14H2,1-6H3,(H,26,29)
InChIKey
RTMPWBZHQAQVCW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2-IN-75
CAS: 2738323-08-3
CID: 162533692
Formula: C23H30ClN3O2
MW: 416.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.0
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass415.2026549
Monoisotopic Mass415.2026549
Topological Polar Surface Area62.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity559
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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