REBASTINIB

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 75017Q6I97

Structure
InChI Key WVXNSAVVKYZVOE-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Tyrosine-protein kinase ABL 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
- 2-3 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Myelogenous, Chronic, BCR-ABL Positive 1 D015464 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1020172-07-9
ChEBI 62166
ChEMBL CHEMBL1738757
DrugBank DB13005
EPA CompTox DTXSID40144533
FDA SRS 75017Q6I97
Guide to Pharmacology 9173
PDB 919
PubChem 25066467
SureChEMBL SCHEMBL2034290
ZINC ZINC000063933734
CONTENTS