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Bafetinib

CAT: 0957-S1369-02Size: 10 mm/ 1 mLDry Ice: YesHazardous: No
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CAT#:0957-S1369-02Size:10 mm/ 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Bafetinib is a potent and selective dual Bcr-Abl/Lyn inhibitor with IC50 of 5.8 nM/19 nM in cell-free assays, does not inhibit the phosphorylation of the T315I mutant and is less potent to PDGFR and c-Kit.
CAS Number
859212-16-1
Synonyms
INNO-406, NS-187
Target
Bcr-Abl
Activity
Protein Tyrosine Kinase
Molecular Formula
C30H31F3N8O
Storage Conditions
2 years -80 in solvent

Chemical Information

Bafetinib

Bafetinib is a biaryl.

CAS Number859212-16-1
PubChem CID11387605
IUPAC Name4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
Molecular FormulaC30H31F3N8O
Molecular Weight576.6
XLogP4.2
Topological Polar Surface Area99.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count42
Formal Charge0
Complexity872
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CC[C@@H](C3)N(C)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CN=C5
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
InChIKey
ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
Chemical Structure
2D Structure
2D structure of Bafetinib
CAS: 859212-16-1
CID: 11387605
Formula: C30H31F3N8O
MW: 576.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight576.6
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass576.25729213
Monoisotopic Mass576.25729213
Topological Polar Surface Area99.2 Ų
Heavy Atom Count42
Formal Charge0
Complexity872
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
BA2759-10Bafetinib

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