Fedratinib

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
Fedratinib
Accession Number
DB12500  (DB06165)
Type
Small Molecule
Groups
Investigational
Description

Fedratinib has been used in trials studying the treatment and basic science of Solid Tumor, Myelofibrosis, Renal Impairment, Neoplasm Malignant, and Hepatic Impairment, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
SAR-302503 / SAR302503 / TG-101348 / TG101348
Categories
UNII
6L1XP550I6
CAS number
936091-26-8
Weight
Average: 524.678
Monoisotopic: 524.256959738
Chemical Formula
C27H36N6O3S
InChI Key
JOOXLOJCABQBSG-UHFFFAOYSA-N
InChI
InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
IUPAC Name
N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)-3,4-dihydropyrimidin-4-ylidene]amino}benzene-1-sulfonamide
SMILES
CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)NC1=NC1=CC(=CC=C1)S(=O)(=O)NC(C)(C)C

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
16722836
PubChem Substance
347828733
ChemSpider
17626393
BindingDB
50332294
ChEBI
91408
ChEMBL
CHEMBL1287853
HET
2TA
Wikipedia
Fedratinib
PDB Entries
4ogj / 4ps5

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceNeoplasms Malignant1
1CompletedTreatmentAgnogenic Myeloid Metaplasia1
1CompletedTreatmentHepatic Impairment1
1CompletedTreatmentImpaired Renal Function1
1CompletedTreatmentTumors, Solid1
1Not Yet RecruitingTreatmentHealthy Volunteers1
1Not Yet RecruitingTreatmentHealthy Volunteers / Hepatic Impairment1
1, 2CompletedTreatmentAgnogenic Myeloid Metaplasia1
2CompletedTreatmentAgnogenic Myeloid Metaplasia1
2CompletedTreatmentHematopoietic Neoplasm3
3CompletedTreatmentHematopoietic Neoplasm1
3Not Yet RecruitingTreatmentPolycythemia Vera (PV) / Primary Myelofibrosis / Thrombocytosis1
3RecruitingTreatmentPrimary Myelofibrosis / Thrombocytosis1
Not AvailableAvailableNot AvailableAgnogenic Myeloid Metaplasia1

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 Solubility0.0189 mg/mLALOGPS
logP3.52ALOGPS
logP3.71ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.92ChemAxon
pKa (Strongest Basic)8.98ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area107.42 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity150.47 m3·mol-1ChemAxon
Polarizability58.14 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Benzenesulfonamides
Alternative Parents
Benzenesulfonyl compounds / Phenoxy compounds / Phenol ethers / Aniline and substituted anilines / Alkyl aryl ethers / Aminopyrimidines and derivatives / Organosulfonamides / Imidolactams / N-alkylpyrrolidines / Heteroaromatic compounds
show 7 more
Substituents
Benzenesulfonamide / Benzenesulfonyl group / Aniline or substituted anilines / Phenol ether / Phenoxy compound / Alkyl aryl ether / Aminopyrimidine / Pyrimidine / Imidolactam / N-alkylpyrrolidine
show 23 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:38 / Updated on June 04, 2019 07:39