PDGF receptor tyrosine kinase inhibitor III   Click here for help

GtoPdb Ligand ID: 6019

Compound class: Synthetic organic
Comment: This is compound 1a in [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 89.05
Molecular weight 485.21
XLogP 3.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1
Isomeric SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1
InChI InChI=1S/C27H27N5O4/c1-34-24-16-22-23(17-25(24)35-2)28-18-29-26(22)31-12-14-32(15-13-31)27(33)30-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)
InChI Key INTPTKHSGKBHHW-UHFFFAOYSA-N
Selectivity at catalytic receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
platelet derived growth factor receptor beta Primary target of this compound Hs Inhibitor Inhibition 7.1 pIC50 - 3
pIC50 7.1 (IC50 8x10-8 M) [3]