DEFERASIROX

Search structure
Trade Names:
Synonyms:
Status: Approved (2005)
Entry Type: Small molecule
Molecule Category: Parent
ATC: V03AC03
UNII: V8G4MOF2V9

Structure
InChI Key BOFQWVMAQOTZIW-UHFFFAOYSA-N
Smile O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15N3O4
Molecular Weight 373.37
AlogP 3.71
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 108.47
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 28.0

Pharmacology

Action Mechanism of Action Reference
CHELATING AGENT Iron chelating agent DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 50119 - - -
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- 79433 - - -
Secreted protein
- - - - 39
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 58400 - - -
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 36500 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Porphyria Cutanea Tarda 3 D017119 ClinicalTrials
beta-Thalassemia 3 D017086 ClinicalTrials
beta-Thalassemia 3 D017086 ClinicalTrials
Thalassemia 3 D013789 ClinicalTrials
Anemia, Sickle Cell 3 D000755 ClinicalTrials
Red-Cell Aplasia, Pure 3 D012010 ClinicalTrials
Hemosiderosis 3 D006486 ClinicalTrials
Anemia 2 D000740 ClinicalTrials
Leukemia, Myeloid, Acute 2 D015470 ClinicalTrials
Osteoporosis, Postmenopausal 2 D015663 ClinicalTrials
Hemochromatosis 2 D006432 ClinicalTrials
Mucormycosis 2 D009091 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 1 D054198 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials

Related Entries

Scaffolds

Side Effects from Label

Side effects Relative Frequency (%) Labels
Gastrointestinal disorders Diarrhoea 47.4
Gastrointestinal disorders Abdominal pain 28.0
Gastrointestinal disorders Gastrointestinal pain 28.0
Gastrointestinal disorders Nausea 25.7
Gastrointestinal disorders Abdominal pain 23.1
Gastrointestinal disorders Gastrointestinal pain 23.1
Gastrointestinal disorders Nausea 22.7
Gastrointestinal disorders Abdominal pain 21.3
Gastrointestinal disorders Gastrointestinal pain 21.3
Gastrointestinal disorders Vomiting 21.2
Gastrointestinal disorders Diarrhoea 19.7
Gastrointestinal disorders Vomiting 15.9
Gastrointestinal disorders Abdominal pain 14.3
Gastrointestinal disorders Gastrointestinal pain 14.3
Investigations Blood creatinine increased 14.2
Gastrointestinal disorders Abdominal pain 14.1
Gastrointestinal disorders Gastrointestinal pain 14.1
Skin and subcutaneous tissue disorders Dermatitis 13.2
Skin and subcutaneous tissue disorders Rash 13.2
Gastrointestinal disorders Vomiting 13.2
Gastrointestinal disorders Diarrhoea 11.8
Investigations Blood creatinine increased 11.1
Gastrointestinal disorders Nausea 11.1
Skin and subcutaneous tissue disorders Dermatitis 10.6
Skin and subcutaneous tissue disorders Rash 10.6
Gastrointestinal disorders Nausea 10.5
Gastrointestinal disorders Vomiting 10.1
Gastrointestinal disorders Vomiting 9.66
Skin and subcutaneous tissue disorders Dermatitis 9.1
Gastrointestinal disorders Diarrhoea 9.1
Skin and subcutaneous tissue disorders Rash 9.1
Skin and subcutaneous tissue disorders Dermatitis 8.45
Skin and subcutaneous tissue disorders Rash 8.45
Gastrointestinal disorders Nausea 7.3
Gastrointestinal disorders Diarrhoea 7.24
Gastrointestinal disorders Nausea
Investigations Blood creatinine increased 6.82
Skin and subcutaneous tissue disorders Dermatitis 6.36
Gastrointestinal disorders Nausea 6.36
Skin and subcutaneous tissue disorders Rash 6.36
Gastrointestinal disorders Diarrhoea 5.38
Gastrointestinal disorders Nausea 4.83
Skin and subcutaneous tissue disorders Dermatitis 4.76
Gastrointestinal disorders Diarrhoea 4.76
Skin and subcutaneous tissue disorders Rash 4.76
Gastrointestinal disorders Diarrhoea 4.55
Skin and subcutaneous tissue disorders Dermatitis 3.1
Skin and subcutaneous tissue disorders Rash 3.1
Skin and subcutaneous tissue disorders Dermatitis
Gastrointestinal disorders Diarrhoea
Skin and subcutaneous tissue disorders Rash
Skin and subcutaneous tissue disorders Dermatitis 1.54
Gastrointestinal disorders Nausea 1.54
Skin and subcutaneous tissue disorders Rash 1.54

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Gastrointestinal disorders
13.35
General disorders and administration site conditions
13.1
Investigations
12.61
Infections and infestations
6.63
Nervous system disorders
6.26
Respiratory, thoracic and mediastinal disorders
6.16
Musculoskeletal and connective tissue disorders
4.7
Vascular disorders
4.25
Skin and subcutaneous tissue disorders
3.99
Cardiac disorders
3.83
Blood and lymphatic system disorders
3.68
Injury, poisoning and procedural complications
3.62
Renal and urinary disorders
3.54
Metabolism and nutrition disorders
3.53
Psychiatric disorders
3.09

Cross References

Resources Reference
CAS NUMBER 201530-41-8
ChEBI 49005
ChEMBL CHEMBL550348
DrugBank DB01609
DrugCentral 3128
EPA CompTox DTXSID1048596
FDA SRS V8G4MOF2V9
Human Metabolome Database HMDB0015547
PubChem 214348
SureChEMBL SCHEMBL61756
ZINC ZINC000001481815
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