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SARS-CoV-2 nsp13-IN-2

CAT: 0931-T62264-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T62264-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
522660-61-3
Target
SARS-CoV, Others
Related Pathways
Others, Microbiology/Virology
Bioactivity
SARS-CoV-2 nsp13-IN-2 (Compound C2) is a small molecule inhibitor targeting the SARS-CoV-2 non-structural protein 13 (nsp13), specifically acting on the nsp13 ssDNA+ATPase with an IC50 of 42 μM.
Smiles
S(CC=1NC(NC(NC2=CC=C(C)C=C2)=N)=NC(=O)C1)C3=NC=4C(S3)=CC=CC4
Molecular Formula
C20H18N6OS2
Molecular Weight
422.53
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Nsp13 inhibitor 5645-0236
CAS Number522660-61-3
PubChem CID135436093
IUPAC Name2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(4-methylphenyl)guanidine
Molecular FormulaC20H18N6OS2
Molecular Weight422.5
XLogP3.3
Topological Polar Surface Area158
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity701
SMILES
CC1=CC=C(C=C1)NC(=NC2=NC(=CC(=O)N2)CSC3=NC4=CC=CC=C4S3)N
InChI
InChI=1S/C20H18N6OS2/c1-12-6-8-13(9-7-12)22-18(21)26-19-23-14(10-17(27)25-19)11-28-20-24-15-4-2-3-5-16(15)29-20/h2-10H,11H2,1H3,(H4,21,22,23,25,26,27)
InChIKey
DNQBBFZKWCDKDV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nsp13 inhibitor 5645-0236
CAS: 522660-61-3
CID: 135436093
Formula: C20H18N6OS2
MW: 422.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.5
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass422.09835157
Monoisotopic Mass422.09835157
Topological Polar Surface Area158 Ų
Heavy Atom Count29
Formal Charge0
Complexity701
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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