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]
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
BOFQWVMAQOTZIW-UHFFFAOYSA-N
InChIKey
C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C7)C6C5=O
Cross-matching ID
PubChem CID
214348
ChEBI ID
CHEBI:49005
CAS Number
C(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C7)C6C5=O
DrugBank ID
DB01609
INTEDE ID
DR0429
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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
Cyclin-dependent kinase 2 (CDK2) OTB5DYYZ CDK2_HUMAN Gene/Protein Processing [3]
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.