simotinib   Click here for help

GtoPdb Ligand ID: 7640

Synonyms: AL 6802 | AL6802 | SIM 6802 | SIM6802
Approved drug
simotinib is an approved drug (China only)
Compound class: Synthetic organic
Comment: Simotinib is an oral, epidermal growth factor receptor tyrosine kinase inhibitor [1]. It was developed by Jiangsu Simcere Pharmaceutical Research Company in Nanjing, China. See also patent WO2010021918A1. Simotinib treatment is associated with serious adverse effects on gastrointestinal physiology [2].
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 77.97
Molecular weight 500.16
XLogP 3.3
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES COc1cc2ncnc(c2cc1OCCN1CC2(C3(C1)CC3)OCCO2)Nc1ccc(c(c1)Cl)F
Isomeric SMILES COc1cc2ncnc(c2cc1OCCN1CC2(C3(C1)CC3)OCCO2)Nc1ccc(c(c1)Cl)F
InChI InChI=1S/C25H26ClFN4O4/c1-32-21-12-20-17(23(29-15-28-20)30-16-2-3-19(27)18(26)10-16)11-22(21)33-7-6-31-13-24(4-5-24)25(14-31)34-8-9-35-25/h2-3,10-12,15H,4-9,13-14H2,1H3,(H,28,29,30)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (China only)
IUPAC Name Click here for help
Synonyms Click here for help
AL 6802 | AL6802 | SIM 6802 | SIM6802
Database Links Click here for help
CAS Registry No. 944258-89-3 (source: Scifinder)
GtoPdb PubChem SID 223365975
PubChem CID 16735117
Search Google for chemical match using the InChIKey OXWUWXCJDBRCCG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OXWUWXCJDBRCCG
UniChem Compound Search for chemical match using the InChIKey OXWUWXCJDBRCCG-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OXWUWXCJDBRCCG-UHFFFAOYSA-N