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Antiparasitic agent-5

CAT: 0804-HY-146043Size: 1 EachDry Ice: NoHazardous: No
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Description
Antiparasitic agent-5 (compound 8h) has selectively antiparasitic activity against Leishmania infantum (L. infantum) with an IC50 value of 2.50 μM. Antiparasitic agent-5 also has certain cytotoxicity against HepG2 (CC50 = 6.78 μM) [1].
CAS Number
2494276-55-8
UNSPSC
12352005
Target
Parasite
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/antiparasitic-agent-5.html
Solubility
10 mM in DMSO
Smiles
O=C1N(CC)C2=C(C=C(Cl)C=C2)C1(O)C(C3=NC(C4=CC=CC=C4)=NO3)=C
Molecular Formula
C20H16ClN3O3
Molecular Weight
381.81
References & Citations
[1]Fernandes FS, et al. Discovery of highly potent and selective antiparasitic new oxadiazole and hydroxy-oxindole small molecule hybrids. Eur J Med Chem. 2020;201:112418.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Leishmania

Chemical Information

Antiparasitic agent-5
CAS Number2494276-55-8
PubChem CID162670580
IUPAC Name5-chloro-1-ethyl-3-hydroxy-3-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethenyl]indol-2-one
Molecular FormulaC20H16ClN3O3
Molecular Weight381.8
XLogP3.8
Topological Polar Surface Area79.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity597
SMILES
CCN1C2=C(C=C(C=C2)Cl)C(C1=O)(C(=C)C3=NC(=NO3)C4=CC=CC=C4)O
InChI
InChI=1S/C20H16ClN3O3/c1-3-24-16-10-9-14(21)11-15(16)20(26,19(24)25)12(2)18-22-17(23-27-18)13-7-5-4-6-8-13/h4-11,26H,2-3H2,1H3
InChIKey
WIYAKYWRWNNLES-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antiparasitic agent-5
CAS: 2494276-55-8
CID: 162670580
Formula: C20H16ClN3O3
MW: 381.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight381.8
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass381.0880191
Monoisotopic Mass381.0880191
Topological Polar Surface Area79.5 Ų
Heavy Atom Count27
Formal Charge0
Complexity597
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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