Deferitazole
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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
- Weight
- Average: 399.46
Monoisotopic: 399.135173323 - Chemical Formula
- C18H25NO7S
- Synonyms
- Deferitazole
- External IDs
- FBS-0701
- FBS0701
- SPD-602
- SPD602
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 16736198
- PubChem Substance
- 347829243
- ChemSpider
- 23330184
- ChEMBL
- CHEMBL487465
- ZINC
- ZINC000028701754
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Beta-Thalassemia / Transfusional Iron Overload 1 2 Terminated Treatment Beta-Thalassemia / Transfusional Iron Overload 1 2 Terminated Treatment Iron Overload Due to Repeated Red Blood Cell Transfusions 2 2 Withdrawn Treatment Beta-Thalassemia / Iron Chelation / Iron metabolism disorders NEC / Iron Overload / Metabolic Diseases / Transfusional Hemosiderosis / Transfusional Iron Overload 1 1 Completed Basic Science Healthy 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
Property Value Source Water Solubility 0.0852 mg/mL ALOGPS logP 1.95 ALOGPS logP 2.51 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 3.2 Chemaxon pKa (Strongest Basic) 0.46 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 106.81 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 101.68 m3·mol-1 Chemaxon Polarizability 42.16 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0089-6192000000-aadbd02c9a56912d6be0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-08fr-9053000000-714d99f0f56b1a1d69ef Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0r03-2092000000-f953a3b1bee25dd88bed Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-115a-5194000000-87935b9f89df73b5686e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6x-2490000000-5e0e12b2659c5216e4b0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0019-3970000000-a908cffcad305406f084 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.99173 predictedDeepCCS 1.0 (2019) [M+H]+ 192.54414 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.69705 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 03:21 / Updated at April 28, 2023 11:47