NAV

Deferitazole

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Deferitazole
DrugBank Accession Number
DB13120
Background

Deferitazole is an iron chelator. It has been used in trials studying the treatment and basic science of Beta-thalassemia, Hepatic Impairment, Impaired Renal Function, Transfusional Iron Overload, and Iron Overload Due to Repeated Red Blood Cell Transfusions.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 399.46
Monoisotopic: 399.135173323
Chemical Formula
C18H25NO7S
Synonyms
  • Deferitazole
External IDs
  • FBS-0701
  • FBS0701
  • SPD-602
  • SPD602
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / 1-hydroxy-4-unsubstituted benzenoids / Imidothiolactones / Thiazolines / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Dialkyl ethers / Carboxylic acids
show 5 more
Substituents
1-hydroxy-4-unsubstituted benzenoid / Alkyl aryl ether / Alpha-amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid / Dialkyl ether / Ether
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
4D8DC53Y1L
CAS number
945635-15-4
InChI Key
AWHIMFSHNAAMBM-GOSISDBHSA-N
InChI
InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)/t18-/m1/s1
IUPAC Name
(4S)-2-(2-hydroxy-3-{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}phenyl)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILES
COCCOCCOCCOC1=C(O)C(=CC=C1)C1=N[C@](C)(CS1)C(O)=O

References

General References
Not Available
PubChem Compound
16736198
PubChem Substance
347829243
ChemSpider
23330184
ChEMBL
CHEMBL487465
ZINC
ZINC000028701754

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentBeta-Thalassemia / Transfusional Iron Overload1
2TerminatedTreatmentBeta-Thalassemia / Transfusional Iron Overload1
2TerminatedTreatmentIron Overload Due to Repeated Red Blood Cell Transfusions2
2WithdrawnTreatmentBeta-Thalassemia / Iron Chelation / Iron metabolism disorders NEC / Iron Overload / Metabolic Diseases / Transfusional Hemosiderosis / Transfusional Iron Overload1
1CompletedBasic ScienceHealthy Volunteers (HV)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0852 mg/mLALOGPS
logP1.95ALOGPS
logP2.51Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.2Chemaxon
pKa (Strongest Basic)0.46Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area106.81 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity101.68 m3·mol-1Chemaxon
Polarizability42.16 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0089-6192000000-aadbd02c9a56912d6be0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-9053000000-714d99f0f56b1a1d69ef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0r03-2092000000-f953a3b1bee25dd88bed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-115a-5194000000-87935b9f89df73b5686e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-2490000000-5e0e12b2659c5216e4b0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0019-3970000000-a908cffcad305406f084
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-189.99173
predicted
DeepCCS 1.0 (2019)
[M+H]+192.54414
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.69705
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 03:21 / Updated at April 28, 2023 11:47