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

Identification

Generic Name
Bafetinib
DrugBank Accession Number
DB11851
Background

Bafetinib has been used in trials studying the treatment of Adult Gliosarcoma, Adult Mixed Glioma, Adult Glioblastoma, Chronic Myeloid Leukemia, and Acute Lymphocytic Leukemia, among others.

Type
Small Molecule
Groups
Investigational
Structure
Thumb
Weight
Average: 576.6153
Monoisotopic: 576.257292269
Chemical Formula
C30H31F3N8O
Synonyms
  • Bafétinib
  • Bafetinib
  • Bafetinibum
External IDs
  • INNO 406
  • INNO-406
  • NS 187

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
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Avoid life-threatening adverse drug events & improve clinical decision support.
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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
Adverseeffects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
Toxicity

Not Available

Pathways
PathwayCategory
Bafetinib Inhibition of BCR-ABLDrug action
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 benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Benzanilides
Alternative Parents
Bipyrimidines and oligopyrimidines / Trifluoromethylbenzenes / Diaminotoluenes / Benzamides / Phenylmethylamines / Aniline and substituted anilines / Benzylamines / Benzoyl derivatives / Aminopyrimidines and derivatives / Aralkylamines
show 11 more
Substituents
Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzamide
show 27 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
NVW4Z03I9B
CAS number
859212-16-1
InChI Key
ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
InChI
InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1
IUPAC Name
N-[3-({[4,5'-bipyrimidin]-2-yl}amino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamide
SMILES
CN(C)[C@H]1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC=C(C)C(NC3=NC=CC(=N3)C3=CN=CN=C3)=C2)C(F)(F)F)C1

References

General References
Not Available
Human Metabolome Database
HMDB0240206
PubChem Compound
11387605
PubChem Substance
347828193
ChemSpider
9562515
BindingDB
50178612
ChEMBL
CHEMBL206834
ZINC
ZINC000022940637
PDBe Ligand
406
Wikipedia
Bafetinib
PDB Entries
2e2b

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentB-Cell Chronic Lymphocytic Leukemia (B-CLL)1
2CompletedTreatmentHormone Refractory Prostate Cancer1
1CompletedTreatmentAcute Lymphoblastic Leukemia (ALL) / Leukemia Chronic Myelogenous Leukemia (CML)1
1CompletedTreatmentAdult Anaplastic Astrocytoma / Adult Anaplastic Ependymoma / Adult Anaplastic Oligoastrocytoma / Adult Anaplastic Oligodendroglioma / Adult Giant Cell Glioblastoma / Adult Mixed Glioma / Glioblastoma, Adult / Gliosarcoma, Adult / Recurrent Brain Tumor, Adult / Tumors Metastatic to Brain1

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 Solubility0.00821 mg/mLALOGPS
logP3.52ALOGPS
logP4.67ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)12.66ChemAxon
pKa (Strongest Basic)9.07ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area99.17 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity158.26 m3·mol-1ChemAxon
Polarizability59.07 Å3ChemAxon
Number of Rings5ChemAxon
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

Drug created at October 20, 2016 20:54 / Updated at February 21, 2021 18:53