Deferasirox
4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
Molecular Identity
Deferasirox
4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
PubChem CID: 214348
Deferasirox is a member of the class of triazoles, deferasirox is 1,2,4-triazole substituted by a 4-carboxyphenyl group at position 1 and by 2-hydroxyphenyl groups at positions 3 and 5. An orally active iron chelator, it is used to manage chronic iron overload in patients receiving long-term blood transfusions. It has a role as an iron chelator. It is a member of benzoic acids, a monocarboxylic acid, a member of phenols and a member of triazoles. It is functionally related to a 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol.
2D Structure
Properties
C21H15N3O4
Molecular Formula
373.40
Molecular Weight
g/mol
373.1063
Exact Mass
Da
3.8
XLogP
Drug-like (Lipinski: < 5)
108
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
6
H-Bond Acceptors
540
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Deferasirox201530-41-8ExjadeICL 670ICL-670AICL-670ICL670DeferasiroxumJadenu4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acidOsveralJadenu Sprinkle4-(3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acidBenzoic acid, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-V8G4MOF2V9
Data from PubChem (NCBI)
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