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Antiparasitic agent-5

CAT: 0931-T61641-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T61641-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2494276-55-8
Target
Others, Parasite
Related Pathways
Others, Microbiology/Virology
Bioactivity
Antiparasitic agent-5 (compound 8h) exhibits potent selectivity against Leishmania infantum (L. infantum) with an IC50 value of 2.50 μM and displays cytotoxic effects on HepG2 cells with a CC50 value of 6.78 μM [1].
Smiles
C(=C)(C1(O)C=2C(N(CC)C1=O)=CC=C(Cl)C2)C3=NC(=NO3)C4=CC=CC=C4
Molecular Formula
C20H16ClN3O3
Molecular Weight
381.81
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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