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SARS-CoV-2-IN-38

CAT: 0804-HY-149955-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-149955-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SARS-CoV-2-IN-38 (compound 24) is a SARS-CoV-2 inhibitor with good oral bioavailability in mice (F%=39.75%) [1].
CAS Number
2882823-27-8
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-38.html
Solubility
10 mM in DMSO
Smiles
O=C(C(C)C)OC1=CC(F)=C(C=C1C(NC2=CC=C(C=C2)OC(F)(F)F)=O)Cl
Molecular Formula
C18H14ClF4NO4
Molecular Weight
419.75
References & Citations
[1]Li R, et al. Synthesis, cytotoxicity, and pharmacokinetic evaluations of niclosamide analogs for anti-SARS-CoV-2. Eur J Med Chem. 2023 May 5;253:115320.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

SARS-CoV-2-IN-38
CAS Number2882823-27-8
PubChem CID166523070
IUPAC Name[4-chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] 2-methylpropanoate
Molecular FormulaC18H14ClF4NO4
Molecular Weight419.8
XLogP5.5
Topological Polar Surface Area64.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity552
SMILES
CC(C)C(=O)OC1=CC(=C(C=C1C(=O)NC2=CC=C(C=C2)OC(F)(F)F)Cl)F
InChI
InChI=1S/C18H14ClF4NO4/c1-9(2)17(26)27-15-8-14(20)13(19)7-12(15)16(25)24-10-3-5-11(6-4-10)28-18(21,22)23/h3-9H,1-2H3,(H,24,25)
InChIKey
QXDMSFMWVYXQJZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2-IN-38
CAS: 2882823-27-8
CID: 166523070
Formula: C18H14ClF4NO4
MW: 419.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight419.8
XLogP35.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass419.0547483
Monoisotopic Mass419.0547483
Topological Polar Surface Area64.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity552
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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