BAFETINIB

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Synonyms
Status
Molecule Category Free-form
UNII NVW4Z03I9B

Structure

InChI Key ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
Smiles Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H31F3N8O
Molecular Weight 576.63
AlogP 5.39
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 99.17
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 42.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase ABL inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 26 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 11 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 11-26 - - -

Target Conservation

Protein: Tyrosine-protein kinase ABL
Description: Tyrosine-protein kinase ABL1
Organism : Homo sapiens
P00519 ENSG00000097007
Protein: Tyrosine-protein kinase Lyn
Description: Tyrosine-protein kinase Lyn
Organism : Homo sapiens
P07948 ENSG00000254087

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL206834
DrugBank DB11851
FDA SRS NVW4Z03I9B
Human Metabolome Database HMDB0240206
Guide to Pharmacology 7906
PDB 406
PubChem 11387605
SureChEMBL SCHEMBL2684766
ZINC ZINC000022940637
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