DS21360717   Click here for help

GtoPdb Ligand ID: 10367

Synonyms: compound 21 [Taniguchi et al., 2019]
Compound class: Synthetic organic
Comment: DS21360717 is a potent inhibitor of FER tyrosine kinase [1]. It was designed by Daiichi Sankyo to inhibit protumourigenic activity of FER as a novel anticancer therapy. It was discovered through high-throughput screening, scaffold hopping and SAR-based chemical modification.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 4
Topological polar surface area 132.51
Molecular weight 389.2
XLogP 2.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1c(NC2CCCCC2N)nc(c2c1cn[nH]c2=O)Nc1cccc(c1)C
Isomeric SMILES N#Cc1c(N[C@@H]2CCCC[C@@H]2N)nc(c2c1cn[nH]c2=O)Nc1cccc(c1)C
InChI InChI=1S/C21H23N7O/c1-12-5-4-6-13(9-12)25-20-18-15(11-24-28-21(18)29)14(10-22)19(27-20)26-17-8-3-2-7-16(17)23/h4-6,9,11,16-17H,2-3,7-8,23H2,1H3,(H,28,29)(H2,25,26,27)/t16-,17+/m0/s1
InChI Key VFVLUXBYMUKJIJ-DLBZAZTESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
7-{[(1R,2S)-2-aminocyclohexyl]amino}-5-[(3-methylphenyl)amino]-4-oxo-3H,4H-pyrido[3,4-d]pyridazine-8-carbonitrile
Synonyms Click here for help
compound 21 [Taniguchi et al., 2019]
Database Links Click here for help
GtoPdb PubChem SID 384403647
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