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SARS-CoV-2 Mpro-IN-2

CAT: 0804-HY-151482-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-151482-01Size:1 mg
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Description
SARS-CoV-2 Mpro-IN-2 (compound GC-14) is a selective, low cytotoxic and non-covalent Mpro inhibitor (IC50=0.40 μM) with good anti-SARS-CoV-2 activity (EC50=1.1 μM) . SARS-CoV-2 Mpro-IN-2 can be used in COVID-19 studies[1].
CAS Number
2768834-39-3
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-mpro-in-2.html
Purity
98.96
Solubility
DMSO : 200 mg/mL (ultrasonic)
Smiles
ClC(C=CC(N1CCN(C(C2=CN=CC=C2)=O)C[C@H]1C(NCC3=CC=CS3)=O)=C4)=C4Cl
Molecular Formula
C22H20Cl2N4O2S
Molecular Weight
475.39
References & Citations
[1]Gao S, et al. Discovery and Crystallographic Studies of Trisubstituted Piperazine Derivatives as Non-Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity and Low Toxicity. J Med Chem. 2022 Sep 15:acs.jmedchem.2c01146.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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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