VODOBATINIB

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Synonyms
Status
Molecule Category Free-form
UNII N8Q12KU2SW

Structure

InChI Key ZQOBVMHBVWNVBG-UHFFFAOYSA-N
Smiles Cc1ccc(C(=O)NNC(=O)c2c(C)cccc2Cl)cc1C#Cc1cnc2ccccc2c1
InChI
InChI=1S/C27H20ClN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H20ClN3O2
Molecular Weight 453.93
AlogP 4.98
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 71.09
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Bcr/Abl fusion protein inhibitor INHIBITOR Other

Target Conservation

Protein: Bcr/Abl fusion protein
Description: Tyrosine-protein kinase ABL1
Organism : Homo sapiens
P00519 ENSG00000097007
Protein: Tyrosine-protein kinase ABL
Description: Tyrosine-protein kinase ABL1
Organism : Homo sapiens
P00519 ENSG00000097007
Protein: Bcr/Abl fusion protein
Description: Breakpoint cluster region protein
Organism : Homo sapiens
P11274 ENSG00000186716

Cross References

Resources Reference
ChEMBL CHEMBL4130229
FDA SRS N8Q12KU2SW
Guide to Pharmacology 11191
PubChem 89884852
SureChEMBL SCHEMBL15363815
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