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Antiparasitic agent-2

CAT: 0931-T61160-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T61160-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2494277-80-2
Target
Parasite, Others
Related Pathways
Others, Microbiology/Virology
Bioactivity
Antiparasitic agent-2 (compound 8a) exhibits potent antiparasitic activity against Leishmania infantum (L. infantum) and Trypanosoma cruzi (T. cruzi) with IC50s of 7.28 μM and 2.30 μM, respectively, and demonstrates moderate cytotoxicity against HepG2 cells with a CC50 of 26.79 μM [1].
Smiles
C(=C)(C1(O)C=2C(N(CC)C1=O)=CC=CC2)C3=NC(=NO3)C4=CC=CC=C4
Molecular Formula
C20H17N3O3
Molecular Weight
347.37
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antiparasitic agent-2
CAS Number2494277-80-2
PubChem CID162643769
IUPAC Name1-ethyl-3-hydroxy-3-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethenyl]indol-2-one
Molecular FormulaC20H17N3O3
Molecular Weight347.4
XLogP3.2
Topological Polar Surface Area79.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity563
SMILES
CCN1C2=CC=CC=C2C(C1=O)(C(=C)C3=NC(=NO3)C4=CC=CC=C4)O
InChI
InChI=1S/C20H17N3O3/c1-3-23-16-12-8-7-11-15(16)20(25,19(23)24)13(2)18-21-17(22-26-18)14-9-5-4-6-10-14/h4-12,25H,2-3H2,1H3
InChIKey
FKBCCMOTQVAZNH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antiparasitic agent-2
CAS: 2494277-80-2
CID: 162643769
Formula: C20H17N3O3
MW: 347.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight347.4
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass347.12699141
Monoisotopic Mass347.12699141
Topological Polar Surface Area79.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity563
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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