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Antileishmanial agent-11

CAT: 0013-GTR19185380-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185380-01Size:25 mg
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Description
Antileishmanial agent-11 is a potent small molecule exhibiting significant in vitro activity against Leishmania brazilensis, Leishmania infantum, and Trypanosoma cruzi. This compound is a valuable research tool for studying protozoal infections and screening potential therapeutics in experimental models.
CAS Number
2253635-71-9
Field of Research
Infectious Disease & Virology
Smiles
C (C=C (C) C) C1=C (OC (CCCC2=CN (N=N2) C3=CC=C (Cl) C=C3) =O) C (=O) C=4C (C1=O) =CC=CC4
Molecular Formula
C27H24ClN3O4
Molecular Weight
489.95
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Antileishmanial agent-11
CAS Number2253635-71-9
PubChem CID164517096
IUPAC Name[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-[1-(4-chlorophenyl)triazol-4-yl]butanoate
Molecular FormulaC27H24ClN3O4
Molecular Weight489.9
XLogP5.7
Topological Polar Surface Area91.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity874
SMILES
CC(=CCC1=C(C(=O)C2=CC=CC=C2C1=O)OC(=O)CCCC3=CN(N=N3)C4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C27H24ClN3O4/c1-17(2)10-15-23-25(33)21-7-3-4-8-22(21)26(34)27(23)35-24(32)9-5-6-19-16-31(30-29-19)20-13-11-18(28)12-14-20/h3-4,7-8,10-14,16H,5-6,9,15H2,1-2H3
InChIKey
RKHHAANAPIAQJB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antileishmanial agent-11
CAS: 2253635-71-9
CID: 164517096
Formula: C27H24ClN3O4
MW: 489.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.9
XLogP35.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass489.1455339
Monoisotopic Mass489.1455339
Topological Polar Surface Area91.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity874
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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