Bafetinib

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
Bafetinib
Accession Number
DB11851
Type
Small Molecule
Groups
Investigational
Description

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.

Structure
Thumb
Synonyms
Not Available
External IDs
INNO-406
Categories
UNII
NVW4Z03I9B
CAS number
859212-16-1
Weight
Average: 576.6153
Monoisotopic: 576.257292269
Chemical Formula
C30H31F3N8O
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
4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-N-(4-methyl-3-{[4-(pyrimidin-5-yl)pyrimidin-2-yl]amino}phenyl)-3-(trifluoromethyl)benzene-1-carboximidic acid
SMILES
[H][C@@]1(CCN(CC2=C(C=C(C=C2)C(O)=NC2=CC(NC3=NC=CC(=N3)C3=CN=CN=C3)=C(C)C=C2)C(F)(F)F)C1)N(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
PathwayCategory
Bafetinib Inhibition of BCR-ABLDrug action
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0240206
PubChem Compound
11387605
PubChem Substance
347828193
ChemSpider
9562515
BindingDB
50178612
ChEMBL
CHEMBL206834
HET
406
Wikipedia
Bafetinib
PDB Entries
2e2b

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
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 / Recurrent Adult Brain Tumor / Tumors Metastatic to Brain1
2CompletedTreatmentB-Cell Chronic Lymphocytic Leukemia1
2CompletedTreatmentHormone Refractory Prostate Cancer1

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 Solubility0.00691 mg/mLALOGPS
logP3.53ALOGPS
logP3.2ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)7.23ChemAxon
pKa (Strongest Basic)9.49ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area102.66 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity159.01 m3·mol-1ChemAxon
Polarizability58.86 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

Taxonomy

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
Benzanilide / Bipyrimidine / Trifluoromethylbenzene / Benzamide / Benzoic acid or derivatives / Diaminotoluene / Benzoyl / Benzylamine / Phenylmethylamine / Aniline or substituted anilines
show 27 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:54 / Updated on June 04, 2019 07:28