REBASTINIB

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Synonyms
Status
Molecule Category Free-form
UNII 75017Q6I97
EPA CompTox DTXSID40144533

Structure

InChI Key WVXNSAVVKYZVOE-UHFFFAOYSA-N
Smiles CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1
InChI
InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H28FN7O3
Molecular Weight 553.6
AlogP 6.05
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 123.06
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 41.0

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 Src family
- 1.5-2.5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.5-2.5 - - -

Target Conservation

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

Cross References

Resources Reference
ChEBI 62166
ChEMBL CHEMBL1738757
DrugBank DB13005
FDA SRS 75017Q6I97
Guide to Pharmacology 9173
PDB 919
PubChem 25066467
SureChEMBL SCHEMBL2034290
ZINC ZINC000063933734
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