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SARS-CoV-2 Mpro-IN-2

CAT: 0931-T63098-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T63098-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2768834-39-3
Target
SARS-CoV
Related Pathways
Microbiology/Virology
Purity
0.9997
Bioactivity
SARS-CoV-2 Mpro-IN-2 is a selective SARS-CoV-2M pro inhibitor with an IC50 value of 0.40 μM.SARS-CoV-2 Mpro-IN-2 has good antiviral activity and can be used to study COVID-19.
Smiles
C(NCC1=CC=CS1)(=O)[C@H]2N(CCN(C(=O)C=3C=CC=NC3)C2)C4=CC(Cl)=C(Cl)C=C4
Molecular Formula
C22H20Cl2N4O2S
Molecular Weight
475.39
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

SARS-CoV-2 Mpro-IN-2
CAS Number2768834-39-3
PubChem CID164946686
IUPAC Name(2S)-1-(3,4-dichlorophenyl)-4-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
Molecular FormulaC22H20Cl2N4O2S
Molecular Weight475.4
XLogP3.8
Topological Polar Surface Area93.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity643
SMILES
C1CN([C@@H](CN1C(=O)C2=CN=CC=C2)C(=O)NCC3=CC=CS3)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C22H20Cl2N4O2S/c23-18-6-5-16(11-19(18)24)28-9-8-27(22(30)15-3-1-7-25-12-15)14-20(28)21(29)26-13-17-4-2-10-31-17/h1-7,10-12,20H,8-9,13-14H2,(H,26,29)/t20-/m0/s1
InChIKey
XEFYJHCPILXFKJ-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2 Mpro-IN-2
CAS: 2768834-39-3
CID: 164946686
Formula: C22H20Cl2N4O2S
MW: 475.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight475.4
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass474.0684025
Monoisotopic Mass474.0684025
Topological Polar Surface Area93.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity643
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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