General
Preferred name
BAFETINIB
Synonyms
CNS-9, NS-187, INNO-406 ()
NS-187 ()
INNO-406 ()
Bafetinib (INNO-406) ()
INNO 406 ()
Lyn-IN-1 ()
CNS-9 ()
P&D ID
PD015660
CAS
859212-16-1
Tags
available
probe
drug candidate
Drug indication
Bone disease
Drug Status
investigational
Max Phase
2.0
Probe info
Probe type
experimental probe
Probe sources
Chemical Probes.org
Probe targets
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Bafetinib is a second-generation, dual Lyn/Abl kinase inhibitor with therapeutic.potential for the treatment of -resistant or -intolerant B-cell chronic lymphocytic leukemia (CLL), and prostate cancer. Data indicate that bafetinib crosses the blood-brain-barrier, reaching therapeutic concentration, so the drug's potential for treatment of brain tumours is also under investigation.

Note that we have mapped the chemical structure using the updated CAS registry number stipulated in INN proposed list 101 (2009) to the CID specified here, but the name maps to four other CIDs in PubChem. (GtoPdb)
COMMENT Bafetinib is a more selective probe compound than imatinib (see Kimura, S. et al, Blood, 2005, 106, 3948-3954) based on cellular and non-cellular kinase inhibition selectivity data. Additionally, bafetinib has a superior in vitro kinase inhibition profile against BCR-ABL variants with point mutations in the kinase domain. The above reference details cellular selectivity only against relatively small panels of kinases in cellular and in vitro kinase assays. Jun 30 2016 - 12:13am; There are better compounds to study ABL in cells and animal models (e.g., GNF-2 and GNF-5). I do not recommend using bafetinib as a probe for ABL. Jun 30 2016 - 12:13am; This probe is similar to imatinib and was designed to inhibit mutant ABL kinases that are resistant to imatinib. This probe was intended to inhibit LYN kinase. Overexpression of LYN is usually associated with imatinib resistance. Bafetinib inhibits four tyrosine kinases >50%: ABL, ABL-related gene (ARG), FYN, and LYN at 100 nM in vitro. The IC50 for ABL is 5.8 nM, and for LYN is 19 nM. It is more selective than imatinib and does not inhibit PDGFR or c-KIT kinases in vitro, which are inhibited by imatinib. Bafetinib inhibits clinically resistant ABL mutants (in vitro IC50 ranges 72 nM to 760nM). This probe does not inhibit T315I mutant ABL. Bafetinib inhibits tumor growth in vivo in mice that were subcutaneously injected with BCR-ABL positive KU812 cells, followed by oral administration of 200 mg/kg/day bafetinibat. Jun 30 2016 - 12:14am; If using bafetinib (INNO-406) as a probe, it is highly recommended to consult the publication by U. Rix et al (Leukemia 2010, 24, 44–50). They've exhaustively profiled it through unbiased chemical proteomics and biochemical assays to better understand the selectivity profile. Notably, some known off-targets of imatinib and nilotinib were not present (NQO2) in the profile and the pattern of other kinases inhibited were different. Another point to consider is the favorable CNS activity in comparison to imatinib (Yokota et al, Blood 2007, 109:306-314). Jul 6 2016 - 3:34pm
MOA Inhibitor (Chemical Probes.org)
DESCRIPTION Bafetinib, also known as INNO-406, is an orally bioavailable 2-phenylaminopyrimidine derivative with potential antineoplastic activity. Bafetinib specifically binds to and inhibits the Bcr/Abl fusion protein tyrosine kinase, an abnormal enzyme produced by Philadelphia chromosomal translocation associated with chronic myeloid leukemia (CML). (BOC Sciences Bioactive Compounds)
Cell lines
2
Organisms
0
Compound Sets
28
AdooQ Bioactive Compound Library
A10119
Axon Medchem Screening Library
2121
BOC Sciences Bioactive Compounds
bafetinib-cas-859212-16-1-item-84-99352
Cayman Chemical Bioactives
19169
ChEMBL Drugs
CHEMBL206834
Chemical Probes.org
bafetinib
Clinical kinase drugs
Concise Guide to Pharmacology 2017/18
7906
Concise Guide to Pharmacology 2019/20
7906
Concise Guide to Pharmacology 2021/22
7906
Concise Guide to Pharmacology 2023/24
7906
CZ-OPENSCREEN Bioactive Library
Drug Repurposing Hub
DrugBank
DB11851
DrugMAP
DM7586F
EU-OPENSCREEN Bioactive Compound Library
EOS100889
EUbOPEN Chemogenomics Library
EUB0001784
Guide to Pharmacology
7906
Kinase Inhibitors (best-in-class)
LSP-MoA library (Laboratory of Systems Pharmacology)
CHEMBL206834
LSP-OptimalKinase library (Laboratory of Systems Pharmacology)
CHEMBL206834
Mcule NIBR MoA Box Subset
MCULE-7641082249
MedChem Express Bioactive Compound Library
HY-50868
Novartis Chemogenetic Library (NIBR MoA Box)
PKIDB
ReFrame library
Selleckchem Bioactive Compound Library
Bafetinib
TargetMol Bioactive Compound Library
T6311
External IDs
30
Properties
(calculated by RDKit )
Molecular Weight
576.26
Hydrogen Bond Acceptors
8
Hydrogen Bond Donors
2
Rotatable Bonds
8
Ring Count
5
Aromatic Ring Count
4
cLogP
5.39
TPSA
99.17
Fraction CSP3
0.3
Chiral centers
1.0
Largest ring
6.0
QED
0.29
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Target
ABL
ABL1, BCR, LYN
Bcr-Abl/Lyn inhibitor
BCR-ABL, LYN
Bcr-Abl
SRC
ABL1
ABL1, LYN
Known off targets
Lyn
Kinase group
TK
Targets
ABL1,LYN
Pathway
Angiogenesis
Cytoskeletal Signaling
Tyrosine Kinase/Adaptors
Apoptosis
Protein Tyrosine Kinase/RTK
MOA
Bcr-Abl inhibitor
Src inhibitor
Dual BCR-ABL/LYN inhibitor
Bcr-Abl kinase inhibitor, LYN tyrosine kinase inhibitor
Member status
member
Orthogonal probe
GNF-5
Target class
Protein kinase
Kinase, Kinase
Target subclass
TK, TK
Recommended Cell Concentration
None
Source data