selatinib   Click here for help

GtoPdb Ligand ID: 9919

Compound class: Synthetic organic
Comment: Selatinib (L-2) is a dual EGFR/HER2 receptor tyrosine kinase inhibitor that was developed for anti-cancer potential [1]. It is an anlogue of lapatinib and shares the same mechanism of action, but has an improved pharmacokinetic profile, with bioavailability at 187% of that of lapatinib. The tosylate salt form of selatinib is highly soluble. Selatinib is a 'pseudo' INN, that takes the form of an INN, but has not been submitted to the World Health Organisation for ratification.
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 5
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 108.49
Molecular weight 564.14
XLogP 4.6
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CS(=O)CCNCc1ccc(o1)c1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1cccc(c1)F
Isomeric SMILES CS(=O)CCNCc1ccc(o1)c1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1cccc(c1)F
InChI InChI=1S/C29H26ClFN4O3S/c1-39(36)12-11-32-16-23-7-10-27(38-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)37-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
InChI Key OAMVGUFHZPRXOM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfinylethylamino)methyl]furan-2-yl]quinazolin-4-amine
Database Links Click here for help
BindingDB Ligand 140985
CAS Registry No. 1275595-86-2 (source: PubChem)
ChEMBL Ligand CHEMBL3040548
GtoPdb PubChem SID 363894213
PubChem CID 51348455
Search Google for chemical match using the InChIKey OAMVGUFHZPRXOM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OAMVGUFHZPRXOM
Search UniChem for chemical match using the InChIKey OAMVGUFHZPRXOM-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OAMVGUFHZPRXOM