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INSCoV-600K (1)

CAT: 0804-HY-144063Size: 1 EachDry Ice: NoHazardous: No
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Description
INSCoV-600K (1) is a potent inhibitor of Mpro (3CLpro) . Proteases (PL pro and 3CL pro) are involved with transcription and replication of the virus. INSCoV-600K (1) has the potential for the research of SARS-CoV-2 infection (extracted from patent WO2021219089A1) [1].
CAS Number
2735704-15-9
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/inscov-600k-1.html
Solubility
10 mM in DMSO
Smiles
ClCC(N(C1=CC=C(C2=CN=CS2)C=C1)[C@H](C3=CN=CN=C3)C(NC4CCC(F)(CC4)F)=O)=O
Molecular Formula
C23H22ClF2N5O2S
Molecular Weight
505.97
References & Citations
[1]Aleksandrs Zavoronkovs, et al. Sars-cov-2 inhibitors having covalent modifications for treating coronavirus infections. Patent WO2021219089A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

INSCoV-600K(1)
CAS Number2735704-15-9
PubChem CID162533783
IUPAC Name(2R)-2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
Molecular FormulaC23H22ClF2N5O2S
Molecular Weight506.0
XLogP3.9
Topological Polar Surface Area116
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity697
SMILES
C1CC(CCC1NC(=O)[C@@H](C2=CN=CN=C2)N(C3=CC=C(C=C3)C4=CN=CS4)C(=O)CCl)(F)F
InChI
InChI=1S/C23H22ClF2N5O2S/c24-9-20(32)31(18-3-1-15(2-4-18)19-12-29-14-34-19)21(16-10-27-13-28-11-16)22(33)30-17-5-7-23(25,26)8-6-17/h1-4,10-14,17,21H,5-9H2,(H,30,33)/t21-/m1/s1
InChIKey
QRKLAOHAANYNRH-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of INSCoV-600K(1)
CAS: 2735704-15-9
CID: 162533783
Formula: C23H22ClF2N5O2S
MW: 506.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.0
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass505.1150802
Monoisotopic Mass505.1150802
Topological Polar Surface Area116 Ų
Heavy Atom Count34
Formal Charge0
Complexity697
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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