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Antiparasitic agent-4

CAT: 0931-T60519-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T60519-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2253996-66-4
Target
Parasite, Others
Related Pathways
Others, Microbiology/Virology
Bioactivity
Antiparasitic agent-4 (compound 4q) exhibits high antiparasitic activity with an IC50 of 8.51 μM for Leishmania infantum (L. infantum) and an IC50 of 2.20 μM for Trypanosoma cruzi (T. cruzi) . It is also cytotoxic against HepG2 cells with a CC50 of 18.97 μM [1].
Smiles
C(C(O)C=1C=CC=NC1)(=C)C2=NC(=NO2)C3=CC=CC=C3
Molecular Formula
C16H13N3O2
Molecular Weight
279.29
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antiparasitic agent-4
CAS Number2253996-66-4
PubChem CID162662461
IUPAC Name2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyridin-3-ylprop-2-en-1-ol
Molecular FormulaC16H13N3O2
Molecular Weight279.29
XLogP2.6
Topological Polar Surface Area72
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity357
SMILES
C=C(C1=NC(=NO1)C2=CC=CC=C2)C(C3=CN=CC=C3)O
InChI
InChI=1S/C16H13N3O2/c1-11(14(20)13-8-5-9-17-10-13)16-18-15(19-21-16)12-6-3-2-4-7-12/h2-10,14,20H,1H2
InChIKey
DIWIKSHBGLXAEL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antiparasitic agent-4
CAS: 2253996-66-4
CID: 162662461
Formula: C16H13N3O2
MW: 279.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight279.29
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass279.100776666
Monoisotopic Mass279.100776666
Topological Polar Surface Area72 Ų
Heavy Atom Count21
Formal Charge0
Complexity357
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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