NAV

Bafetinib

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
3D
Similar Structures
Weight
Average: 576.6153
Monoisotopic: 576.257292269
Chemical Formula
C30H31F3N8O
Synonyms
  • Bafétinib
  • Bafetinib
  • Bafetinibum
External IDs
  • INNO 406
  • INNO-406
  • NS 187
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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 Leukemia1
2CompletedTreatmentHormone-Refractory Prostate Cancer1
1CompletedTreatmentAcute Lymphocytic Leukemia (ALL) / Chronic Myeloid Leukemia (CML)1
1CompletedTreatmentAdult Anaplastic Astrocytoma / Adult Anaplastic Ependymoma / Adult Anaplastic Oligoastrocytoma / Adult Anaplastic Oligodendroglioma / Adult Giant Cell Glioblastoma / Adult Glioblastoma / Adult Gliosarcoma / Adult Mixed Glioma / Brain Metastases / Recurrent Adult Brain Neoplasm1

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/MSsplash10-004i-0000090000-a3b577f477f0065a77e0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-0000190000-1ddf33b654ad9a33c5a5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-0011290000-efbec890b744981b16c8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-1300090000-15bde4ae71c376004dd8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004r-3422290000-4e91672a9f4ca31fe70a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dj-0335590000-28cc36b1f96ca5b230bf
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-255.9645189
predicted
DarkChem Lite v0.1.0
[M-H]-227.2759
predicted
DeepCCS 1.0 (2019)
[M+H]+257.0514189
predicted
DarkChem Lite v0.1.0
[M+H]+229.58298
predicted
DeepCCS 1.0 (2019)
[M+Na]+255.2150189
predicted
DarkChem Lite v0.1.0
[M+Na]+235.39374
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:54 / Updated at January 14, 2023 19:03