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SARS-CoV-2-IN-11

CAT: 0804-HY-145277Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-145277Size:1 Each
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Description
SARS-CoV-2-IN-11 is a potent and nontoxic inhibitor of SARS-CoV-2 3CL protease (3CLpro) with an IC50 and EC50 of 0.17 and 1.45 nM, respectively. SARS-CoV-2 3C-like protease (3CLpro), an enzyme essential for viral replication, is an attractive target for intervention. SARS-CoV-2-IN-11 may lead to the emergence of effective SARS-CoV-2-specific antivirals[1].
CAS Number
2722635-28-9
UNSPSC
12352005
Target
SARS-CoV
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/sars-cov-2-in-11.html
Solubility
10 mM in DMSO
Smiles
O=C(NCC1)[C@@H]1C[C@@H](C(O)S(=O)(O[Na])=O)NC([C@H](CC(C)C)NC(OC(C2=CC=CC=C2)C3CCC(F)(CC3)F)=O)=O
Molecular Formula
C27H38F2N3NaO8S
Molecular Weight
625.66
References & Citations
[1]Dampalla CS, et al. Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies. J Med Chem. 2021;64 (24) :17846-17865.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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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