VODOBATINIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: N8Q12KU2SW

Structure
InChI Key ZQOBVMHBVWNVBG-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Bcr/Abl fusion protein inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase BCR family
- 165-1967 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 165-1967 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- - - - 87.46
Other cytosolic protein
- 165-1967 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Dementia 2 D003704 ClinicalTrials
Parkinson Disease 2 D010300 ClinicalTrials
Leukemia, Myelogenous, Chronic, BCR-ABL Positive 1 D015464 ClinicalTrials

Related Entries

Scaffolds

Cross References

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