FLUMATINIB

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Synonyms
Status
Molecule Category Free-form
UNII R4009Y24AI
EPA CompTox DTXSID60237779

Structure

InChI Key BJCJYEYYYGBROF-UHFFFAOYSA-N
Smiles Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChI
InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H29F3N8O
Molecular Weight 562.6
AlogP 5.0
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 99.17
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase ABL inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase BCR family
- 6.2-318.4 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 6.2-318.4 - - -
Other cytosolic protein
- 6.2-318.4 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6.2-318.4 - - -

Target Conservation

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

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL3545413
DrugBank DB11904
FDA SRS R4009Y24AI
Guide to Pharmacology 9913
PubChem 46848036
SureChEMBL SCHEMBL4883843
ZINC ZINC000068244727
CONTENTS