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INSCoV-601I (1)

CAT: 0013-GTR19185188-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185188-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
INSCoV-601I (1) is a potent inhibitor of the SARS-CoV-2 main protease (Mpro/3CLpro), a key enzyme for viral replication. This compound has demonstrated research potential in inhibiting SARS-CoV-2 infection in vitro, making it a valuable tool for studying coronavirus biology and developing antiviral strategies.
CAS Number
2735704-19-3
Field of Research
Infectious Disease & Virology
Smiles
[C@H] (N (C (CCl) =O) C1=CC=C (C=C1) C2=CC=NS2) (C (NC3CCC (F) (F) CC3) =O) C=4C=NC=CN4
Molecular Formula
C23H22ClF2N5O2S
Molecular Weight
505.97
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

INSCoV-601I(1)
CAS Number2735704-19-3
PubChem CID162533818
IUPAC Name(2R)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide
Molecular FormulaC23H22ClF2N5O2S
Molecular Weight506.0
XLogP3.5
Topological Polar Surface Area116
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity703
SMILES
C1CC(CCC1NC(=O)[C@@H](C2=NC=CN=C2)N(C3=CC=C(C=C3)C4=CC=NS4)C(=O)CCl)(F)F
InChI
InChI=1S/C23H22ClF2N5O2S/c24-13-20(32)31(17-3-1-15(2-4-17)19-7-10-29-34-19)21(18-14-27-11-12-28-18)22(33)30-16-5-8-23(25,26)9-6-16/h1-4,7,10-12,14,16,21H,5-6,8-9,13H2,(H,30,33)/t21-/m1/s1
InChIKey
JPFLCMCPYVZROC-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of INSCoV-601I(1)
CAS: 2735704-19-3
CID: 162533818
Formula: C23H22ClF2N5O2S
MW: 506.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.0
XLogP33.5
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
Complexity703
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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