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TKB272

CAT: 0931-T206538-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T206538-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2892688-18-3
Target
SARS-CoV
Related Pathways
Microbiology/Virology
Bioactivity
TKB272 is an orally active antiviral agent that selectively targets the main protease (Mpro) of SARS-CoV-2, effectively inhibiting the infection and replication of various strains, including Omicron variants (such as XBB.1.5 and EG.5.1) . It exhibits an enzyme inhibitory activity with an IC50 of 0.7 μM against SARS-CoV-2WK-521 Mpro and shows potent antiviral activity at the cellular level with an EC50 as low as 2.6 nM in HeLahACE2-TMPRSS2 cells against the BQ.1.1 strain. TKB272 also has a CC50 of 98 μM, indicating low cytotoxicity. Furthermore, it demonstrates a significant suppression of SARS-CoV-2XBB.1.5 replication in the B6.Cg-Tg (K18-hACE2) 2-Prlmn/J transgenic mouse model, suggesting potential use in the research of SARS-CoV-2 infections.
Smiles
C(N[C@H](C(=O)C1=NC=2C(S1)=CC=C(F)C2)C[C@@H]3CCNC3=O)(=O)[C@@H]4[C@@]5([C@@](C5(C)C)(CN4C([C@@H](NC(C(F)(F)F)=O)[C@@](C)(C)C)=O)[H])[H]
Molecular Formula
C30H35F4N5O5S
Molecular Weight
653.688
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CAS Number2892688-18-3
PubChem CID166475688
IUPAC Name(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Molecular FormulaC30H35F4N5O5S
Molecular Weight653.7
XLogP4.7
Topological Polar Surface Area166
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count45
Formal Charge0
Complexity1240
SMILES
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C4=NC5=C(S4)C=CC(=C5)F)C
InChI
InChI=1S/C30H35F4N5O5S/c1-28(2,3)22(38-27(44)30(32,33)34)26(43)39-12-15-19(29(15,4)5)20(39)24(42)36-17(10-13-8-9-35-23(13)41)21(40)25-37-16-11-14(31)6-7-18(16)45-25/h6-7,11,13,15,17,19-20,22H,8-10,12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,15-,17-,19-,20-,22+/m0/s1
InChIKey
DHFYURKIRPXFOS-BXIGATCRSA-N
Chemical Structure
2D Structure
2D structure of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CAS: 2892688-18-3
CID: 166475688
Formula: C30H35F4N5O5S
MW: 653.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight653.7
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass653.22950306
Monoisotopic Mass653.22950306
Topological Polar Surface Area166 Ų
Heavy Atom Count45
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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