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CCF0058981

CAT: 0931-T60095-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-T60095-01Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2708934-53-4
Target
SARS-CoV, Virus Protease
Related Pathways
Microbiology/Virology
Purity
0.9894
Bioactivity
CCF0058981 (CCF981) is a 3-chlorophenyl analogue, serving as a noncovalent inhibitor of SARS-CoV-2 3CL pro (SC2), demonstrating potent activity with an IC50 of 68 nM. It also exhibits inhibitory effects against SARS-CoV-1 3CL pro (SC1) with an IC50 of 19 nM, highlighting its antiviral efficacy and potential in COVID-19 research [1].
Smiles
C(C(N(CC1=CC(Cl)=CC=C1)C2=CC=C(C=C2)C3=CN=CN3)=O)N4C=5C(N=N4)=CC=CC5
Molecular Formula
C24H19ClN6O
Molecular Weight
442.9
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(1~{H}-imidazol-5-yl)phenyl]ethanamide
CAS Number2708934-53-4
PubChem CID156027237
IUPAC Name2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
Molecular FormulaC24H19ClN6O
Molecular Weight442.9
XLogP4.2
Topological Polar Surface Area79.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity630
SMILES
C1=CC=C2C(=C1)N=NN2CC(=O)N(CC3=CC(=CC=C3)Cl)C4=CC=C(C=C4)C5=CN=CN5
InChI
InChI=1S/C24H19ClN6O/c25-19-5-3-4-17(12-19)14-30(20-10-8-18(9-11-20)22-13-26-16-27-22)24(32)15-31-23-7-2-1-6-21(23)28-29-31/h1-13,16H,14-15H2,(H,26,27)
InChIKey
NQTRFDLUODRJKC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(1~{H}-imidazol-5-yl)phenyl]ethanamide
CAS: 2708934-53-4
CID: 156027237
Formula: C24H19ClN6O
MW: 442.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.9
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass442.1308869
Monoisotopic Mass442.1308869
Topological Polar Surface Area79.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity630
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

Alternative Products

CatalogName
BA2272-25CCF0058981

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