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SARS-CoV-2-IN-11

CAT: 0931-T40341Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T40341Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2722635-28-9
Target
SARS-CoV, Others
Related Pathways
Others, Microbiology/Virology
Bioactivity
SARS-CoV-2-IN-11 is a highly potent and non-toxic inhibitor of the 3C-like protease (3CLpro) of SARS-CoV-2, with IC50 and EC50 values of 0.17 nM and 1.45 nM, respectively. This compound targets the essential viral replication enzyme (3CLpro), making it an attractive candidate for intervention strategies and holds significant promise in the development of specific antivirals against SARS-CoV-2.
Smiles
[Na].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)S(O)(=O)=O
Molecular Formula
C27H39F2N3NaO8S
Molecular Weight
626.67
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 168013222
CAS Number2722635-28-9
PubChem CID168013222
Molecular FormulaC27H39F2N3NaO8S
Molecular Weight626.7
Topological Polar Surface Area180
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Heavy Atom Count42
Formal Charge0
Complexity1010
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC(C2CCC(CC2)(F)F)C3=CC=CC=C3.[Na]
InChI
InChI=1S/C27H39F2N3O8S.Na/c1-16(2)14-20(24(34)31-21(25(35)41(37,38)39)15-19-10-13-30-23(19)33)32-26(36)40-22(17-6-4-3-5-7-17)18-8-11-27(28,29)12-9-18;/h3-7,16,18-22,25,35H,8-15H2,1-2H3,(H,30,33)(H,31,34)(H,32,36)(H,37,38,39);/t19-,20-,21-,22?,25?;/m0./s1
InChIKey
KSNMHOPENAEIBO-UIRZNSHLSA-N
Chemical Structure
2D Structure
2D structure of CID 168013222
CAS: 2722635-28-9
CID: 168013222
Formula: C27H39F2N3NaO8S
MW: 626.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight626.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass626.23236199
Monoisotopic Mass626.23236199
Topological Polar Surface Area180 Ų
Heavy Atom Count42
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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