Antiparasitic agent-7

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Description

Antiparasitic agent-7 (compound 5d) has selectively antiparasitic activity against Leishmania infantum (L. infantum) with an IC50 value of 2.85 μM. Antiparasitic agent-7 also has certain cytotoxicity against HepG2 (CC50 = 10.61 μM) [1].

CAS Number

2253996-75-5

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-7.html

Solubility

10 mM in DMSO

Smiles

OC(C(C1=NC(C2=CC=C(OC)C=C2)=NO1)=C)C3=C(C=CC=C3)[N+]([O-])=O

Molecular Formula

C18H15N3O5

Molecular Weight

353.33

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-7

CAS Number	2253996-75-5
PubChem CID	162668586
IUPAC Name	2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-nitrophenyl)prop-2-en-1-ol
Molecular Formula	C18H15N3O5
Molecular Weight	353.3
XLogP	3.5
Topological Polar Surface Area	114
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	26
Formal Charge	0
Complexity	504

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

CAS: 2253996-75-5

CID: 162668586

Formula: C18H15N3O5

MW: 353.3

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	353.3
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	353.10117059
Monoisotopic Mass	353.10117059
Topological Polar Surface Area	114 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	504
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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