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3CPLro-IN-2

CAT: 0931-T63760-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T63760-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2758278-51-0
Target
Others, SARS-CoV
Related Pathways
Others, Microbiology/Virology
Bioactivity
3CPLro-IN-2 is a potent, orally active inhibitor of SARS-CoV-2 3CLpro (IC50: 1.55 μM, Ki: 6.09 μM) . 3-Chymotrypsin-like cysteine protease (3CLpro) is an essential protein for viral replication and is a potential drug target against COVID-19.
Smiles
C(O)C1C=2C(C=3C(C1)=C(C=CC3)C4=CC(=CC=N4)C5=CC=CC=C5)=C(O)C=CC2C6=CC=C(Br)C=C6
Molecular Formula
C32H24BrNO2
Molecular Weight
534.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3CPLro-IN-2
CAS Number2758278-51-0
PubChem CID163196360
IUPAC Name1-(4-bromophenyl)-10-(hydroxymethyl)-8-(4-phenyl-2-pyridinyl)-9,10-dihydrophenanthren-4-ol
Molecular FormulaC32H24BrNO2
Molecular Weight534.4
XLogP7.1
Topological Polar Surface Area53.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity704
SMILES
C1C(C2=C(C=CC(=C2C3=CC=CC(=C31)C4=NC=CC(=C4)C5=CC=CC=C5)O)C6=CC=C(C=C6)Br)CO
InChI
InChI=1S/C32H24BrNO2/c33-24-11-9-21(10-12-24)25-13-14-30(36)32-27-8-4-7-26(28(27)17-23(19-35)31(25)32)29-18-22(15-16-34-29)20-5-2-1-3-6-20/h1-16,18,23,35-36H,17,19H2
InChIKey
QREMQPVDTOTTLU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3CPLro-IN-2
CAS: 2758278-51-0
CID: 163196360
Formula: C32H24BrNO2
MW: 534.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.4
XLogP37.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass533.09904
Monoisotopic Mass533.09904
Topological Polar Surface Area53.4 Ų
Heavy Atom Count36
Formal Charge0
Complexity704
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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