compound 56 [PMID: 8568816]   Click here for help

GtoPdb Ligand ID: 5956

Synonyms: PD153035 Analog 56
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 56.27
Molecular weight 387.06
XLogP 4.23
No. Lipinski's rules broken 0
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Canonical SMILES CCOc1cc2c(ncnc2cc1OCC)Nc1cccc(c1)Br
Isomeric SMILES CCOc1cc2c(ncnc2cc1OCC)Nc1cccc(c1)Br
InChI InChI=1S/C18H18BrN3O2/c1-3-23-16-9-14-15(10-17(16)24-4-2)20-11-21-18(14)22-13-7-5-6-12(19)8-13/h5-11H,3-4H2,1-2H3,(H,20,21,22)
Selectivity at catalytic receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
epidermal growth factor receptor Primary target of this compound Hs Inhibitor Inhibition 11.2 pIC50 - 2
pIC50 11.2 (IC50 6x10-12 M) [2]