YHJ1039   Click here for help

GtoPdb Ligand ID: 13032

Synonyms: compound 26 [PMID: 34324343] | YHJ-1039
Compound class: Synthetic organic
Comment: YHJ1039 is a multikinase inhibitor [1]. Kinase targets include FLT3 (including mutants), FAK, DDR1, TYK2, Fes, Lck, Src, Ros, EphB1, JAK1, JAK3, Ret, Fyn, which are all tyrosine kinases, plus two CMGC group kinases , CDK4 and CK2α1. YHJ1039 has been used as the kinase warhead in cereblon-engaging PROTACs which were shown to act as degraders of the Nek9 kinase [2]
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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 7
Topological polar surface area 123.08
Molecular weight 508.66
XLogP 2.04
No. Lipinski's rules broken 1
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Canonical SMILES CCN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C4C(=N3)C(=CS4)C5=CC(=CC=C5)NS(=O)(=O)C
Isomeric SMILES CCN1CCN(CC1)C2=CC=C(NC3=NC4=C(SC=C4C5=CC=CC(NS(C)(=O)=O)=C5)C=N3)C=C2
InChI InChI=1S/C25H28N6O2S2/c1-3-30-11-13-31(14-12-30)21-9-7-19(8-10-21)27-25-26-16-23-24(28-25)22(17-34-23)18-5-4-6-20(15-18)29-35(2,32)33/h4-10,15-17,29H,3,11-14H2,1-2H3,(H,26,27,28)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
protein tyrosine kinase 2 Hs Inhibitor Inhibition 8.1 pIC50 - 1
pIC50 8.1 (IC50 7x10-9 M) [1]