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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1 entries where JBL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	23

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Chemical Component Summary
Name	4-[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
Formula	C₂₁ H₁₅ N₃ O₄
Molecular Weight	373.362
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)c2nc(n(n2)c3ccc(cc3)C(=O)O)c4ccccc4O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)c2nc(n(n2)c3ccc(cc3)C(=O)O)c4ccccc4O)O
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	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 ID	DB01609 ?
Name	Deferasirox
Groups	investigational approved
Description	Deferasirox is an iron chelator and the first oral medication FDA approved for chronic iron overload in patients receiving long term blood transfusions.
Synonyms	Deferasiroxum Deferasirox
Brand Names	Deferasorox Exjade Deferasirox Accord Deferasirox Mylan Sandoz Deferasirox Auro-deferasirox (type J) Apo-deferasirox Deferasirox Oral Granules Deferasirox (type J) Sandoz Deferasirox (type J) Jamp Deferasirox (type J) PMS-deferasirox (type J) Teva-deferasirox (type J) Deferasirox oral Taro-deferasirox (type J) Apo-deferasirox (type J) Taro-deferasirox Deferasirox PMS-deferasirox Teva-deferasirox Jadenu
Indication	For 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 Cytochrome P-450 CYP1A2 Inhibitors Cytochrome P-450 CYP1A2 Inhibitors (strength unknown) Cytochrome P-450 CYP2C8 Inhibitors Cytochrome P-450 CYP2C8 Inhibitors (strength unknown) Cytochrome P-450 CYP3A Inducers Cytochrome P-450 CYP3A4 Inducers Cytochrome P-450 CYP3A4 Inducers (strength unknown) Cytochrome P-450 Enzyme Inducers Cytochrome P-450 Enzyme Inhibitors Heavy Metal Antagonists Iron Chelating Activity Iron Chelating Agents Sequestering Agents Triazoles UGT1A1 Inhibitors UGT1A1 Substrates UGT1A3 Inhibitors UGT1A9 Inhibitors
ATC-Code	V03AC03
CAS number	201530-41-8

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Iron	-	unknown	chelator
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	unknown	inducer
UDP-glucuronosyltransferase 1A1	MAVESQGGRPLVLGLLLCVLGPVVSHAGKILLIPVDGSHWLSMLGAIQQL...	unknown	substrate,inhibitor
UDP-glucuronosyltransferase 1A3	MATGLQVPLPWLATGLLLLLSVQPWAESGKVLVVPIDGSHWLSMREVLRE...	unknown	inhibitor
UDP-glucuronosyltransferase 1A9	MACTGWTSPLPLCVCLLLTCGFAEAGKLLVVPMDGSHWFTMRSVVEKLIL...	unknown	inhibitor
Cytochrome P450 2C8	MEPFVVLVLCLSFMLLFSLWRQSCRRRKLPPGPTPLPIIGNMLQIDVKDI...	unknown	inhibitor
Cytochrome P450 1A2	MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPL...	unknown	inhibitor
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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 Name	Reference
PubChem	214348
ChEMBL	CHEMBL550348
ChEBI	CHEBI:49005
CCDC/CSD	QEKDUI, SAJFIT, SAJFIT01, QEKGAR, LAPVEF01, QEKFOE, LAPVEF
COD	7229079, 7229081, 7229080, 7229082, 2233779