compound 19a [PMID: 30503936]   Click here for help

GtoPdb Ligand ID: 10181

Compound class: Synthetic organic
Comment: Compound 19a was designed as a small molecule type II kinase inhibitor to target c-Met in cancers, with improved drug-like properties, and pharmacokinetic and toxicity profiles compared to previously reported inhibitors of c-Met [1]. It is a multi-tyrosine kinase inhibitor with targets including c-Met, Ron (macrophage stimulating 1 receptor), c-Kit, AXL and IGF-1R, and it is reported to be effective against drug-sensitive and drug-resistant cancer cell lines.
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 8
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 133.8
Molecular weight 728.24
XLogP 4.87
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCN1CCN(CC1)CCCOc1cc2nccc(c2cc1OC)Oc1c(F)cc(cc1F)NC(=O)NN1C(=O)CSC1c1c(F)cccc1F
Isomeric SMILES CCN1CCN(CC1)CCCOc1cc2nccc(c2cc1OC)Oc1c(F)cc(cc1F)NC(=O)NN1C(=O)CSC1c1c(F)cccc1F
InChI InChI=1S/C35H36F4N6O5S/c1-3-43-11-13-44(14-12-43)10-5-15-49-30-19-27-22(18-29(30)48-2)28(8-9-40-27)50-33-25(38)16-21(17-26(33)39)41-35(47)42-45-31(46)20-51-34(45)32-23(36)6-4-7-24(32)37/h4,6-9,16-19,34H,3,5,10-15,20H2,1-2H3,(H2,41,42,47)
InChI Key GZVQZLVAKXRTHU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 381118891
PubChem CID 137321162
Search Google for chemical match using the InChIKey GZVQZLVAKXRTHU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GZVQZLVAKXRTHU
UniChem Compound Search for chemical match using the InChIKey GZVQZLVAKXRTHU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GZVQZLVAKXRTHU-UHFFFAOYSA-N