radotinib   Click here for help

GtoPdb Ligand ID: 7814

Synonyms: IY-5511 | IY5511 | IY5511HCl | KB-146009 | Supect®
Approved drug
radotinib is an approved drug (South Korea (2012))
Compound class: Synthetic organic
Comment: This drug is approved only in South Korea, for the treatment of chronic myeloid leukemia (CML), where its trade name is Supect.
It is Example 5 in patent US7501424 [1]. The marketed formulation contains the hydrochloride salt..
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 109.99
Molecular weight 530.18
XLogP 3.77
No. Lipinski's rules broken 0
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Canonical SMILES Cc1ncn(c1)c1cc(NC(=O)c2ccc(c(c2)Nc2nccc(n2)c2nccnc2)C)cc(c1)C(F)(F)F
Isomeric SMILES Cc1ncn(c1)c1cc(NC(=O)c2ccc(c(c2)Nc2nccc(n2)c2nccnc2)C)cc(c1)C(F)(F)F
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)
Bioactivity Comments
The in vitro growth-inhibitory activity of this compound was determined against several cancer cell lines. Example IC50 values were 0.006 μg/ml in K562 cells, 0.063 μg/ml in HT-1197 cells and 0.06 μg/ml in CT-26 cells [1].
We have been unable to find publicly available affinity data for this compound at its proposed molecular target(s).