JBL

4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid


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Chemical Component Summary

Name4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
Identifiers4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
FormulaC21 H15 N3 O4
Molecular Weight373.362
TypeNON-POLYMER
Isomeric SMILESc1ccc(c(c1)c2nc(n(n2)c3ccc(cc3)C(=O)O)c4ccccc4O)O
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

Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count0
Bond Count46
Aromatic Bond Count23

Drug Info: DrugBank

DrugBank IDDB01609 
NameDeferasirox
Groups
  • approved
  • investigational
DescriptionDeferasirox is an iron chelator and the first oral medication FDA approved for chronic iron overload in patients receiving long term blood transfusions.
Synonyms
  • Deferasirox
  • Deferasiroxum
Brand Names
  • Deferasirox Mylan
  • Taro-deferasirox
  • Sandoz Deferasirox (type J)
  • Teva-deferasirox
  • Exjade
IndicationFor the treatment of chronic iron overload due to blood transfusions (transfusional hemosiderosis) in patients 2 years of age and older.
Categories
  • Acids, Carbocyclic
  • Benzene Derivatives
  • Benzoates
  • Chelating Agents
  • Compounds used in a research, industrial, or household setting
ATC-CodeV03AC03
CAS number201530-41-8

Drug Targets

NameTarget SequencePharmacological ActionActions
Iron-unknownchelator
Cytochrome P450 3A4MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...unknowninducer
UDP-glucuronosyltransferase 1-1MAVESQGGRPLVLGLLLCVLGPVVSHAGKILLIPVDGSHWLSMLGAIQQL...unknownsubstrate,inhibitor
UDP-glucuronosyltransferase 1-3MATGLQVPLPWLATGLLLLLSVQPWAESGKVLVVPIDGSHWLSMREVLRE...unknowninhibitor
UDP-glucuronosyltransferase 1-9MACTGWTSPLPLCVCLLLTCGFAEAGKLLVVPMDGSHWFTMRSVVEKLIL...unknowninhibitor
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Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 214348
ChEMBL CHEMBL550348
ChEBI CHEBI:49005
CCDC/CSD QEKDUI, SAJFIT, SAJFIT01, QEKGAR, LAPVEF01, QEKFOE, LAPVEF
COD 7229079, 7229081, 7229080, 7229082, 2233779