Gandotinib
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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
- Gandotinib
- DrugBank Accession Number
- DB13040
- Background
Gandotinib has been used in trials studying the treatment of Myelofibrosis, Polycythemia Vera, Primary Myelofibrosis, Thrombocythemia, Essential, and Myeloproliferative Disorders, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 469.95
Monoisotopic: 469.1793143 - Chemical Formula
- C23H25ClFN7O
- Synonyms
- Gandotinib
- External IDs
- LY-2784544
- LY2784544
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.
- 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.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 aminopyridazines. These are organic compounds containing an amino group attached to a pyridazine ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyridazines and derivatives
- Direct Parent
- Aminopyridazines
- Alternative Parents
- Aralkylamines / Fluorobenzenes / Chlorobenzenes / Aryl chlorides / N-substituted imidazoles / Morpholines / Imidolactams / Aryl fluorides / Pyrazoles / Heteroaromatic compounds show 7 more
- Substituents
- Amine / Aminopyridazine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid show 24 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- ANC71R916O
- CAS number
- 1229236-86-5
- InChI Key
- SQSZANZGUXWJEA-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30)
- IUPAC Name
- N-{3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-8-[(morpholin-4-yl)methyl]imidazo[1,2-b]pyridazin-6-yl}-5-methyl-1H-pyrazol-3-amine
- SMILES
- CC1=CC(NC2=NN3C(CC4=CC=C(Cl)C=C4F)=C(C)N=C3C(CN3CCOCC3)=C2)=NN1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46213929
- PubChem Substance
- 347829172
- ChemSpider
- 25027412
- ChEMBL
- CHEMBL2107823
- ZINC
- ZINC000068245097
- Wikipedia
- Gandotinib
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Active Not Recruiting Treatment Neoplasms, Hematologic 1 1 Completed Treatment Essential Thrombocythemia (ET) / Myelofibrosis / Myeloproliferative Neoplasms of / Polycythemia Vera (PV) 1 1 Completed Treatment Essential Thrombocythemia (ET) / Myeloproliferative Disorders (MPD) / Polycythemia Vera (PV) / Primary Myelofibrosis (PMF) 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 0.0144 mg/mL ALOGPS logP 4.05 ALOGPS logP 4.24 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 12.56 Chemaxon pKa (Strongest Basic) 5.74 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.37 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 138.72 m3·mol-1 Chemaxon Polarizability 49.21 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes 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 Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 21, 2016 02:19 / Updated at February 21, 2021 18:54