simotinib

Ligand id: 7640

Name: simotinib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 77.97
Molecular weight 500.16
XLogP 3.18
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (China only)
IUPAC Name
N-(3-chloro-4-fluorophenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.4^{4}.3^{3}]undecan-10-yl)ethoxy]-7-methoxyquinazolin-4-amine
Synonyms
AL 6802 | AL6802 | SIM 6802 | SIM6802
Database Links
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
Search UniChem for chemical match using the InChIKey OXWUWXCJDBRCCG-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OXWUWXCJDBRCCG
Comments
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].