Deferitazole

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

Identification

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Name
Deferitazole
Accession Number
DB13120
Type
Small Molecule
Groups
Investigational
Description

Deferitazole 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.

Structure
Thumb
Synonyms
Not Available
External IDs
FBS-0701 / FBS0701 / SPD-602
Categories
UNII
4D8DC53Y1L
CAS number
945635-15-4
Weight
Average: 399.46
Monoisotopic: 399.135173323
Chemical Formula
C18H25NO7S
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
16736198
PubChem Substance
347829243
ChemSpider
23330184
ChEMBL
CHEMBL487465

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceHealthy Volunteers1
1CompletedTreatmentBeta-Thalassemia / Transfusional Iron Overload1
1CompletedTreatmentHealthy Volunteers / Hepatic Impairment1
1CompletedTreatmentImpaired Renal Function1
1WithdrawnNot AvailableHealthy Volunteers1
2CompletedTreatmentBeta-Thalassemia / Transfusional Iron Overload1
2TerminatedTreatmentBeta-Thalassemia / Transfusional Iron Overload1
2TerminatedTreatmentIron Overload Due to Repeated Red Blood Cell Transfusions1

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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Alpha-amino acid or derivatives / Phenoxy compound / Phenol ether / Alkyl aryl ether / 1-hydroxy-4-unsubstituted benzenoid / Phenol / Monocyclic benzene moiety / Imidothiolactone / Benzenoid / Meta-thiazoline
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 21:21 / Updated on June 04, 2019 07:47