Src kinase inhibitor I   

GtoPdb Ligand ID: 6042

Compound class: Synthetic organic
Comment: This compound is used as a Src inhibitor, but it also has potent inhibitory action against the serine/threonine kinase RIPK2 ( receptor-interacting serine-threonine kinase 2) [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 65.5
Molecular weight 373.14
XLogP 4.07
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc2c(ncnc2cc1OC)Nc1ccc(cc1)Oc1ccccc1
Isomeric SMILES COc1cc2c(ncnc2cc1OC)Nc1ccc(cc1)Oc1ccccc1
InChI InChI=1S/C22H19N3O3/c1-26-20-12-18-19(13-21(20)27-2)23-14-24-22(18)25-15-8-10-17(11-9-15)28-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,23,24,25)
InChI Key DMWVGXGXHPOEPT-UHFFFAOYSA-N
Bioactivity Comments
The available data for this compound against Src was measured using the chicken enzyme isoform, which provides an IC50 value of 180nM [2].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
receptor interacting serine/threonine kinase 2 Hs Inhibitor Inhibition 7.6 pIC50 - 2
pIC50 7.6 (IC50 2.6x10-8 M) [2]