Gandotinib

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
Gandotinib
Accession Number
DB13040
Type
Small Molecule
Groups
Investigational
Description

Gandotinib has been used in trials studying the treatment of Myelofibrosis, Polycythemia Vera, Primary Myelofibrosis, Thrombocythemia, Essential, and Myeloproliferative Disorders, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
LY-2784544 / LY2784544
Categories
UNII
ANC71R916O
CAS number
1229236-86-5
Weight
Average: 469.95
Monoisotopic: 469.1793143
Chemical Formula
C23H25ClFN7O
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

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
46213929
PubChem Substance
347829172
ChemSpider
25027412
ChEMBL
CHEMBL2107823
Wikipedia
Gandotinib

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentAgnogenic Myeloid Metaplasia / Essential Thrombocythemia (ET) / Myeloproliferative Neoplasms of / Polycythemia Vera (PV)1
1CompletedTreatmentEssential Thrombocythemia (ET) / Myeloproliferative Disorders / Polycythemia Vera (PV) / Primary Myelofibrosis1
2Active Not RecruitingTreatmentNeoplasms, Hematologic1

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 Solubility0.0144 mg/mLALOGPS
logP4.05ALOGPS
logP4.24ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)12.56ChemAxon
pKa (Strongest Basic)5.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.37 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity138.72 m3·mol-1ChemAxon
Polarizability49.21 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 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
Aminopyridazine / Chlorobenzene / Fluorobenzene / Halobenzene / Aralkylamine / Aryl chloride / Aryl fluoride / Aryl halide / Monocyclic benzene moiety / Morpholine
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 20:19 / Updated on June 04, 2019 07:46