DEFERASIROX

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Trade Names
Synonyms
Status
Molecule Category UNKNOWN
ATC V03AC03
UNII V8G4MOF2V9
EPA CompTox DTXSID1048596

Structure

InChI Key BOFQWVMAQOTZIW-UHFFFAOYSA-N
Smiles 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

Bioactivity

Mechanism of Action Action Reference
Iron chelating agent 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 - - -
Assay Description Organism Bioactivity Reference
Inhibition of [59Fe] uptake from [59Fe]transferrin in human SK-N-MC cells assessed as at 50 uM after 3 hrs relative to untreated control None 39.0 %
PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory) None 77.6 nM
PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: confirmatory) None 100.1 nM
PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory) None 437.57 nM
PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory) None 232.76 nM
PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory) None 408.51 nM
PubChem BioAssay. HT-29 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory) None 515.92 nM
PubChem BioAssay. DLD-1 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory) None 650.68 nM
PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory) None 242.3 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 46.22 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 33.73 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 1.104 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.37 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.33 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.33 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.37 %

Cross References

Resources Reference
ChEBI 49005
ChEMBL CHEMBL550348
DrugBank DB01609
DrugCentral 3128
FDA SRS V8G4MOF2V9
Human Metabolome Database HMDB0015547
PubChem 214348
SureChEMBL SCHEMBL61756
ZINC ZINC000001481815
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