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Antileishmanial agent-12

CAT: 0013-GTR19186278-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186278-01Size:25 mg
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Description
Antileishmanial agent-12 (5a) is a potent small molecule exhibiting antiprotozoal activity, with in vitro IC50 values of 14.9 μM against L. braziliensis, 21.3 μM against L. infantum, and 9.3 μM against T. cruzi. It serves as a valuable research tool for studying kinetoplastid infections in both cellular and animal models of disease.
CAS Number
2482764-71-4
Field of Research
Infectious Disease & Virology
Smiles
O (C (CCC1=CN (N=N1) C2=CC=CC=C2) =O) C3=C (C=C (C) C) C (=O) C=4C (C3=O) =CC=CC4
Molecular Formula
C25H21N3O4
Molecular Weight
427.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Antileishmanial agent-12
CAS Number2482764-71-4
PubChem CID164517097
IUPAC Name[3-(2-methylprop-1-enyl)-1,4-dioxonaphthalen-2-yl] 3-(1-phenyltriazol-4-yl)propanoate
Molecular FormulaC25H21N3O4
Molecular Weight427.5
XLogP4.4
Topological Polar Surface Area91.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity808
SMILES
CC(=CC1=C(C(=O)C2=CC=CC=C2C1=O)OC(=O)CCC3=CN(N=N3)C4=CC=CC=C4)C
InChI
InChI=1S/C25H21N3O4/c1-16(2)14-21-23(30)19-10-6-7-11-20(19)24(31)25(21)32-22(29)13-12-17-15-28(27-26-17)18-8-4-3-5-9-18/h3-11,14-15H,12-13H2,1-2H3
InChIKey
OQTMIDIYWCZMCR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antileishmanial agent-12
CAS: 2482764-71-4
CID: 164517097
Formula: C25H21N3O4
MW: 427.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight427.5
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass427.15320616
Monoisotopic Mass427.15320616
Topological Polar Surface Area91.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity808
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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