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Antileishmanial agent-9

CAT: 0804-HY-147537Size: 1 EachDry Ice: NoHazardous: No
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Description
Antileishmanial agent-9 (compound 16c) has potent and selective activity against Leishmania donovani (L. donovani) with an IC50 value of 4.01 μM. Antileishmanial agent-9 has relatively low cytotoxicity in L-6 cells (IC50 = 40.1 μM) [1].
CAS Number
2477608-91-4
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/antileishmanial-agent-9.html
Solubility
10 mM in DMSO
Smiles
O=C(OC(C)(C)C)/C=C/C1=CC=C(OC(C2=CC=C(OC)C=C2)C3C)C3=C1
Molecular Formula
C23H26O4
Molecular Weight
366.45
References & Citations
[1]Bernal FA, et al. (±) -trans-2-phenyl-2,3-dihydrobenzofurans as leishmanicidal agents: Synthesis, in vitro evaluation and SAR analysis. Eur J Med Chem. 2020;205:112493.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Leishmania

Chemical Information

Antileishmanial agent-9
CAS Number2477608-91-4
PubChem CID163408895
IUPAC Nametert-butyl (E)-3-[2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
Molecular FormulaC23H26O4
Molecular Weight366.4
XLogP5
Topological Polar Surface Area44.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity527
SMILES
CC1C(OC2=C1C=C(C=C2)/C=C/C(=O)OC(C)(C)C)C3=CC=C(C=C3)OC
InChI
InChI=1S/C23H26O4/c1-15-19-14-16(7-13-21(24)27-23(2,3)4)6-12-20(19)26-22(15)17-8-10-18(25-5)11-9-17/h6-15,22H,1-5H3/b13-7+
InChIKey
IUCUCDXHJVOZQL-NTUHNPAUSA-N
Chemical Structure
2D Structure
2D structure of Antileishmanial agent-9
CAS: 2477608-91-4
CID: 163408895
Formula: C23H26O4
MW: 366.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.4
XLogP35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass366.18310931
Monoisotopic Mass366.18310931
Topological Polar Surface Area44.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity527
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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