EcoDrugPlus


Synonyms	IY5511 Radotinib
Status
Molecule Category	Free-form
UNII	I284LJY110
EPA CompTox	DTXSID90239069

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Bioactive chemicals

Agrochemicals

Human Metabolites

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SubStructure

Threshold (%) >= 70


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

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

Target Conservation


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

Cross References

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

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

RADOTINIB

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Cross References