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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
SMILES / InChI / InChIKey
Click here for help
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)
InChI Key IXKCNJIWRNIRNO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-(p-Tolyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
Database Links Click here for help
GtoPdb PubChem SID 381118904
Search Google for chemical match using the InChIKey IXKCNJIWRNIRNO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone IXKCNJIWRNIRNO
Search UniChem for chemical match using the InChIKey IXKCNJIWRNIRNO-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone IXKCNJIWRNIRNO