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SARS-CoV-2-IN-57

CAT: 0931-T79356-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T79356-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1265624-68-7
Target
SARS-CoV, Sigma receptor
Related Pathways
Microbiology/Virology, GPCR/G Protein
Bioactivity
SARS-CoV-2-IN-57 (compound (+) -R-26) is a potent SARS-CoV-2 inhibitor with an IC50 of 80 nM, and shows high affinity for the Sigma Receptor, with Kis of 13.6 nM (S1R) and 14.4 nM (S2R) [1].
Smiles
N(CCN1CCN(CC1)C2CCCCC2)[C@H]3C=4C(=C(OC)C=CC4)CCC3
Molecular Formula
C23H37N3O
Molecular Weight
371.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

SARS-CoV-2-IN-57
CAS Number1265624-68-7
PubChem CID51003225
IUPAC Name(1R)-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
Molecular FormulaC23H37N3O
Molecular Weight371.6
XLogP3.7
Topological Polar Surface Area27.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity431
SMILES
COC1=CC=CC2=C1CCC[C@H]2NCCN3CCN(CC3)C4CCCCC4
InChI
InChI=1S/C23H37N3O/c1-27-23-12-6-9-20-21(23)10-5-11-22(20)24-13-14-25-15-17-26(18-16-25)19-7-3-2-4-8-19/h6,9,12,19,22,24H,2-5,7-8,10-11,13-18H2,1H3/t22-/m1/s1
InChIKey
KNLPSXLZGRXFGB-JOCHJYFZSA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2-IN-57
CAS: 1265624-68-7
CID: 51003225
Formula: C23H37N3O
MW: 371.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight371.6
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass371.293662812
Monoisotopic Mass371.293662812
Topological Polar Surface Area27.7 Ų
Heavy Atom Count27
Formal Charge0
Complexity431
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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