VODOBATINIB

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Search structure


Synonyms	K-0706 K0706 Sco-088 Vodobatinib
Status
Molecule Category	UNKNOWN
UNII	N8Q12KU2SW


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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

Bioactivity

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


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

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).