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SARS-CoV-2-IN-59

CAT: 0931-T80636-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T80636-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
850786-33-3
Target
SARS-CoV
Related Pathways
Microbiology/Virology
Bioactivity
SARS-CoV-2-IN-59 (compound E07), an imidazoline derivative, is a non-peptide small molecule that inhibits SARS-CoV-2 by targeting its main protease (Mpro) and exhibits robust binding with Mpro residues (Met 165, Gln 166, Met 165, His 41, Gln 189) [1].
Smiles
N#CC=1C=CC(=CC1)C2=NCCN2
Molecular Formula
C10H9N3
Molecular Weight
171.2
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-(4,5-dihydro-1H-imidazol-2-yl)benzonitrile
CAS Number850786-33-3
PubChem CID11636886
IUPAC Name4-(4,5-dihydro-1H-imidazol-2-yl)benzonitrile
Molecular FormulaC10H9N3
Molecular Weight171.20
XLogP0.6
Topological Polar Surface Area48.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity253
SMILES
C1CN=C(N1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C10H9N3/c11-7-8-1-3-9(4-2-8)10-12-5-6-13-10/h1-4H,5-6H2,(H,12,13)
InChIKey
QSYOBRLVRMIBRU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(4,5-dihydro-1H-imidazol-2-yl)benzonitrile
CAS: 850786-33-3
CID: 11636886
Formula: C10H9N3
MW: 171.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight171.20
XLogP30.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass171.079647300
Monoisotopic Mass171.079647300
Topological Polar Surface Area48.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity253
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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