compound 6g [PMID: 30633509]   Click here for help

GtoPdb Ligand ID: 10194

Compound class: Synthetic organic
Comment: Compound 6g was desigend as a dual epidermal growth factor receptor (EGFR) kinase and tubulin polymerization inhibitor [1]. It binds to the colchicine site on tubulin which is expected to translate to antimitotic activity and it should mediate a vascular-disrupting effect via EGFR inhibition.
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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 93.74
Molecular weight 407.13
XLogP 4.01
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(cc(c1OC)OC)Nc1ncnc2c1sc(c2)c1ccc(cc1)C
Isomeric SMILES COc1cc(cc(c1OC)OC)Nc1ncnc2c1sc(c2)c1ccc(cc1)C
InChI InChI=1S/C22H21N3O3S/c1-13-5-7-14(8-6-13)19-11-16-21(29-19)22(24-12-23-16)25-15-9-17(26-2)20(28-4)18(10-15)27-3/h5-12H,1-4H3,(H,23,24,25)
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Molecular structure representations generated using Open Babel