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CHEBI:49005 - deferasirox

ChEBI IDCHEBI:49005
ChEBI Namedeferasirox
Stars
DefinitionA 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.
Last Modified22 February 2017
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC21H15N3O4
Net Charge0
Average Mass373.368
Monoisotopic Mass373.10626
SMILESO=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIInChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
InChIKeyBOFQWVMAQOTZIW-UHFFFAOYSA-N
Roles Classification
Chemical Roles:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
deferasirox (CHEBI:49005) has functional parent 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol (CHEBI:855)
deferasirox (CHEBI:49005) has role iron chelator (CHEBI:38157)
deferasirox (CHEBI:49005) is a benzoic acids (CHEBI:22723)
deferasirox (CHEBI:49005) is a monocarboxylic acid (CHEBI:25384)
deferasirox (CHEBI:49005) is a phenols (CHEBI:33853)
deferasirox (CHEBI:49005) is a triazoles (CHEBI:35727)
IUPAC Name 
4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid
INNs  Source
deferasiroxChEBI
deferasiroxumChemIDplus
Synonyms  Source
ICL 670ChemIDplus
ICL 670AChemIDplus
Brand Name  Source
ExjadeDrugBank
Manual XrefsDatabases
3128DrugCentral
D03669KEGG DRUG
DB01609DrugBank
Registry NumbersSources
Reaxys:8442898Reaxys
CAS:201530-41-8ChemIDplus