JBL

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

Created:2021-05-12
Last modified:  2022-01-19

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count0
Bond Count46
Aromatic Bond Count23
2D diagram of JBL
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Chemical Component Summary

Name4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
Systematic Name (OpenEye OEToolkits)4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
FormulaC21 H15 N3 O4
Molecular Weight373.362
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)c2nc(n(n2)c3ccc(cc3)C(=O)O)c4ccccc4O)O
Canonical SMILESCACTVS3.385 OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(c(c1)c2nc(n(n2)c3ccc(cc3)C(=O)O)c4ccccc4O)O
InChIInChI1.03 InChI=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)
InChIKeyInChI1.03 BOFQWVMAQOTZIW-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB01609 
NameDeferasirox
Groups
  • investigational
  • approved
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 (type J)
  • Exjade
  • Deferasirox Accord
  • Deferasirox
  • PMS-deferasirox (type J)
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

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Iron-unknownchelator
Cytochrome P450 3A4MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...unknowninducer
UDP-glucuronosyltransferase 1A1MAVESQGGRPLVLGLLLCVLGPVVSHAGKILLIPVDGSHWLSMLGAIQQL...unknownsubstrate,inhibitor
UDP-glucuronosyltransferase 1A3MATGLQVPLPWLATGLLLLLSVQPWAESGKVLVVPIDGSHWLSMREVLRE...unknowninhibitor
UDP-glucuronosyltransferase 1A9MACTGWTSPLPLCVCLLLTCGFAEAGKLLVVPMDGSHWFTMRSVVEKLIL...unknowninhibitor
View More
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