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SARS-CoV-2-IN-16

CAT: 0804-HY-143417Size: 1 EachDry Ice: NoHazardous: No
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Description
SARS-CoV-2-IN-16 (Compound 12) is a potent SARS-CoV-2 nucleocapsid protein (NPro) inhibitor. SARS-CoV-2-IN-16 exhibits potent anti-viral activity with the EC50 of 3.69 μM. SARS-CoV-2-IN-16 binds to NPro with the low KD value of 7.82 μM, suggesting that SARS-CoV-2-IN-16 is a potent NPro ligand[1].
CAS Number
2761911-40-2
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-in-16.html
Solubility
10 mM in DMSO
Smiles
NC(C=CC=C12)=C2N(CC)CC3=C1C=C(OC)C(OC)=C3
Molecular Formula
C17H20N2O2
Molecular Weight
284.35
References & Citations
[1]Yi-Ting Wang, et al. Novel nucleocapsid protein-targeting phenanthridine inhibitors of SARS-CoV-2. Eur J Med Chem. 2022 Jan 5;227:113966.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

SARS-CoV-2-IN-16
CAS Number2761911-40-2
PubChem CID164516819
IUPAC Name5-ethyl-8,9-dimethoxy-6H-phenanthridin-4-amine
Molecular FormulaC17H20N2O2
Molecular Weight284.35
XLogP2.9
Topological Polar Surface Area47.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity352
SMILES
CCN1CC2=CC(=C(C=C2C3=C1C(=CC=C3)N)OC)OC
InChI
InChI=1S/C17H20N2O2/c1-4-19-10-11-8-15(20-2)16(21-3)9-13(11)12-6-5-7-14(18)17(12)19/h5-9H,4,10,18H2,1-3H3
InChIKey
OHLATVUYLLQJDY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2-IN-16
CAS: 2761911-40-2
CID: 164516819
Formula: C17H20N2O2
MW: 284.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight284.35
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass284.152477885
Monoisotopic Mass284.152477885
Topological Polar Surface Area47.7 Ų
Heavy Atom Count21
Formal Charge0
Complexity352
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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