RADOTINIB


Synonyms	IY5511 Radotinib
Status
Molecule Category	UNKNOWN
UNII	I284LJY110
EPA CompTox	DTXSID90239069


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

Structure


InChI Key	DUPWHXBITIZIKZ-UHFFFAOYSA-N
Smiles	Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChI	InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C27H21F3N8O
Molecular Weight	530.51
AlogP	5.75
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	110.51
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	39.0

Bioactivity

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


Protein: Bcr/Abl fusion protein 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

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL4297524
DrugBank	DB12323
DrugCentral	5188
FDA SRS	I284LJY110
Guide to Pharmacology	7814
PubChem	16063245
SureChEMBL	SCHEMBL3359952
ZINC	ZINC000059749972

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).

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).