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Antiparasitic agent-39

CAT: 0013-GTR19275048-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19275048-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Antiparasitic agent-39 (Compound 14) is a selective antiparasitic derivative of Deferasirox that reduces mitochondrial membrane potential. It demonstrates antiparasitic activity against T. brucei, T. gambiense, L. Mexicana, T. gondii, B. divergens, and P. falciparum, with EC50 values of 4.2 nM, 10.4 nM, 52.0 nM, 17.0 nM, 41.2 nM, and 54.8 nM, respectively.
CAS Number
2568585-37-3
Smiles
[Cl-].O=C (NCCCCCCCCCC[P+] (C=1C=CC=CC1) (C=2C=CC=CC2) C=3C=CC=CC3) C4=CC=C (C=C4) N5N=C (N=C5C=6C=CC=CC6O) C=7C=CC=CC7O
Molecular Formula
C49H50ClN4O3P
Molecular Weight
809.39
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

10-[[4-[3,5-Bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]decyl-triphenylphosphanium chloride
CAS Number2568585-37-3
PubChem CID155408435
IUPAC Name10-[[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]decyl-triphenylphosphanium chloride
Molecular FormulaC49H50ClN4O3P
Molecular Weight809.4
Topological Polar Surface Area100
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count18
Heavy Atom Count58
Formal Charge0
Complexity1100
SMILES
C1=CC=C(C=C1)[P+](CCCCCCCCCCNC(=O)C2=CC=C(C=C2)N3C(=NC(=N3)C4=CC=CC=C4O)C5=CC=CC=C5O)(C6=CC=CC=C6)C7=CC=CC=C7.[Cl-]
InChI
InChI=1S/C49H49N4O3P.ClH/c54-45-30-18-16-28-43(45)47-51-48(44-29-17-19-31-46(44)55)53(52-47)39-34-32-38(33-35-39)49(56)50-36-20-5-3-1-2-4-6-21-37-57(40-22-10-7-11-23-40,41-24-12-8-13-25-41)42-26-14-9-15-27-42;/h7-19,22-35H,1-6,20-21,36-37H2,(H2-,50,51,52,54,55,56);1H
InChIKey
HRRKPLWOXHVEFS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 10-[[4-[3,5-Bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]decyl-triphenylphosphanium chloride
CAS: 2568585-37-3
CID: 155408435
Formula: C49H50ClN4O3P
MW: 809.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight809.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count18
Exact Mass808.3309062
Monoisotopic Mass808.3309062
Topological Polar Surface Area100 Ų
Heavy Atom Count58
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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