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Antiparasitic agent-7

CAT: 0931-T61245-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T61245-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2253996-75-5
Target
Others, Parasite
Related Pathways
Microbiology/Virology, Others
Bioactivity
Antiparasitic agent-7 (compound 5d) exhibits specific antiparasitic activity against Leishmania infantum (L. infantum) with an IC50 value of 2.85 μM and demonstrates cytotoxicity against HepG2 cells with a CC50 value of 10.61 μM [1].
Smiles
C(C(O)C1=C(N(=O)=O)C=CC=C1)(=C)C2=NC(=NO2)C3=CC=C(OC)C=C3
Molecular Formula
C18H15N3O5
Molecular Weight
353.33
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antiparasitic agent-7
CAS Number2253996-75-5
PubChem CID162668586
IUPAC Name2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-nitrophenyl)prop-2-en-1-ol
Molecular FormulaC18H15N3O5
Molecular Weight353.3
XLogP3.5
Topological Polar Surface Area114
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity504
SMILES
COC1=CC=C(C=C1)C2=NOC(=N2)C(=C)C(C3=CC=CC=C3[N+](=O)[O-])O
InChI
InChI=1S/C18H15N3O5/c1-11(16(22)14-5-3-4-6-15(14)21(23)24)18-19-17(20-26-18)12-7-9-13(25-2)10-8-12/h3-10,16,22H,1H2,2H3
InChIKey
WBVYYNPRXBIFTF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antiparasitic agent-7
CAS: 2253996-75-5
CID: 162668586
Formula: C18H15N3O5
MW: 353.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight353.3
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass353.10117059
Monoisotopic Mass353.10117059
Topological Polar Surface Area114 Ų
Heavy Atom Count26
Formal Charge0
Complexity504
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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