Details of the Drug

General Information of Drug (ID: DM6ETS0)

Drug Name
Deferasirox
Synonyms
Deferasirox; Deferasirox (Exjade); Deferasiroxum; Deferasiroxum [INN-Latin]; Exjade; V8G4MOF2V9; 201530-41-8; 4-(3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acid; 4-[3,5-Bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid; 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid; Benzoic acid, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-; C21H15N3O4; CGP-72670; CHEBI:49005; DSSTox_CID_28522; DSSTox_RID_82794; ICL 670; ICL 670A; ICL-670; ICL-670A; ICL670; ICL670A; NCGC00181754-01; UNII-V8G4MOF2V9
Indication
Disease Entry ICD 11 Status REF
Beta thalassemia 3A50.2 Approved [1]
Iron overload disease 5C64.10 Approved [1]
Iron metabolism disease N.A. Investigative [1]
ATC Code
V03AC03: Deferasirox
V03AC: Iron chelating agents
V03A: ALL OTHER THERAPEUTIC PRODUCTS
V03: ALL OTHER THERAPEUTIC PRODUCTS
V: VARIOUS
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 373.4
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C21H15N3O4
IUPAC Name
4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
Canonical SMILES
C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C7)C6C5=O
InChI
InChI=C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C7)C6C5=O
InChIKey
BOFQWVMAQOTZIW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
214348
ChEBI ID
CHEMBL550348
CAS Number
C(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C7)C6C5=O
INTEDE ID
DR0429
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Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
UDP-glucuronosyltransferase 1A1 (UGT1A1) DEYGVN4 UD11_HUMAN Substrate [2]
UDP-glucuronosyltransferase 1A3 (UGT1A3) DEF2WXN UD13_HUMAN Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
DNA-directed RNA polymerase II subunit RPB1 (POLR2A) OTHJQ1DZ RPB1_HUMAN Post-Translational Modifications [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Deferasirox FDA Label
2 Deferasirox pharmacogenetic influence on pharmacokinetic, efficacy and toxicity in a cohort of pediatric patients. Pharmacogenomics. 2017 Apr;18(6):539-554.
3 Iron chelators ICL670 and 311 inhibit HIV-1 transcription. Virology. 2007 Oct 25;367(2):324-33. doi: 10.1016/j.virol.2007.06.011. Epub 2007 Jul 13.