Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR5447)
Drug Name
Exjade
Synonyms Deferasirox
Indication Hyperphosphatemia [ICD11: 5C64] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 373.4 Topological Polar Surface Area 109
Heavy Atom Count 28 Rotatable Bond Count 4
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
214348
ChEBI ID
CHEBI:49005
CAS Number
201530-41-8
TTD Drug ID
D0Q5UQ
Formula
C21H15N3O4
Canonical SMILES
C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O)O
InChI
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
BOFQWVMAQOTZIW-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Exjade Metabolite M1 DM015840
13544992
Oxidation - Hydroxylation 1 [5]
Exjade Metabolite M2 DM001947
135433062
Oxidation - Hydroxylation 1 [5]
Exjade Metabolite M3 DM018720 N. A. Conjugation - O-glucuronidation 1 [5]
Exjade Metabolite M4 DM001949
135453359
Oxidation - Hydroxylation 1 [5]
Exjade Metabolite M6 DM018721 N. A. Conjugation - O-glucuronidation 1 [5]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010977 Exjade Exjade Metabolite M3 Conjugation - O-glucuronidation UGT [5]
MR010978 Exjade Exjade Metabolite M1 Oxidation - Hydroxylation CYP1A [5]
MR010979 Exjade Exjade Metabolite M2 Oxidation - Hydroxylation CYP1A [5]
MR010980 Exjade Exjade Metabolite M4 Oxidation - Hydroxylation CYP1A [5]
MR010981 Exjade Exjade Metabolite M6 Conjugation - O-glucuronidation UGT [5]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[3]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME0004 Homo sapiens
UD11_HUMAN
2.4.1.17
[4]
UDP-glucuronosyltransferase 1A3 (UGT1A3) DME0041 Homo sapiens
UD13_HUMAN
2.4.1.17
[4]
References
1 2005 approvals: Safety first. Nature Reviews Drug Discovery 5, 92-93 (February 2006).
2 Evidence for the Metabolic Activation of Deferasirox In Vitro and In Vivo
3 Pharmacokinetics, metabolism, and disposition of deferasirox in beta-thalassemic patients with transfusion-dependent iron overload who are at pharmacokinetic steady state Drug Metab Dispos. 2010 May;38(5):808-16. doi: 10.1124/dmd.109.030833.
4 LABEL:Exjade
5 Pharmacokinetics, distribution, metabolism, and excretion of deferasirox and its iron complex in rats Drug Metab Dispos. 2008 Dec;36(12):2523-38. doi: 10.1124/dmd.108.022962.

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.