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SARS-CoV-2-IN-10

CAT: 0931-T40340Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T40340Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2722634-95-7
Target
Others, SARS-CoV
Related Pathways
Others, Microbiology/Virology
Bioactivity
SARS-CoV-2-IN-10 is a powerful and non-toxic inhibitor of SARS-CoV-2 3CL protease, with IC50 and EC50 values of 0.13 nM and 1.03 nM, respectively. The SARS-CoV-2 3C-like protease (3CLpro) is critical for viral replication and serves as an ideal target for intervention. By targeting the SARS-CoV-2 3CL protease, SARS-CoV-2-IN-10 has the potential to facilitate the development of effective antiviral drugs specific to SARS-CoV-2.
Smiles
CC(C)C[C@H](NC(=O)OC(C1CCC(F)(F)CC1)c1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Molecular Formula
C27H37F2N3O5
Molecular Weight
521.606
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

SARS-CoV-2-IN-10
CAS Number2722634-95-7
PubChem CID162641714
IUPAC Name[(4,4-difluorocyclohexyl)-phenylmethyl] N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
Molecular FormulaC27H37F2N3O5
Molecular Weight521.6
XLogP4
Topological Polar Surface Area114
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count37
Formal Charge0
Complexity793
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)OC(C2CCC(CC2)(F)F)C3=CC=CC=C3
InChI
InChI=1S/C27H37F2N3O5/c1-17(2)14-22(25(35)31-21(16-33)15-20-10-13-30-24(20)34)32-26(36)37-23(18-6-4-3-5-7-18)19-8-11-27(28,29)12-9-19/h3-7,16-17,19-23H,8-15H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)/t20-,21-,22-,23?/m0/s1
InChIKey
QMWZWHYKVZAETM-FDWBJODVSA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2-IN-10
CAS: 2722634-95-7
CID: 162641714
Formula: C27H37F2N3O5
MW: 521.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight521.6
XLogP34
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass521.27012761
Monoisotopic Mass521.27012761
Topological Polar Surface Area114 Ų
Heavy Atom Count37
Formal Charge0
Complexity793
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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