icotinib   

GtoPdb Ligand ID: 7641

Synonyms: BPI-2009H | Conmana®
icotinib is an approved drug
Compound class: Synthetic organic
Comment: Icotinib is a selective, orally available epidermal growth factor receptor tyrosine kinase inhibitor [1-3]. Icotinib is a 'pseudo' INN, that takes the form of an INN, but has not been submitted to the World Health Organisation for ratification.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 74.73
Molecular weight 391.15
XLogP 2.49
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES C#Cc1cccc(c1)Nc1ncnc2c1cc1OCCOCCOCCOc1c2
Isomeric SMILES C#Cc1cccc(c1)Nc1ncnc2c1cc1OCCOCCOCCOc1c2
InChI InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)
InChI Key QQLKULDARVNMAL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes
IUPAC Name
N-(3-ethynylphenyl)-7H,8H,10H,11H,13H,14H-1,4,7,10-tetraoxacyclododeca[2,3-g]quinazolin-4-amine
Synonyms
BPI-2009H | Conmana®
Database Links
CAS Registry No. 610798-31-7 (source: SciFinder)
ChEMBL Ligand CHEMBL2087361
DrugCentral Ligand 5209
GtoPdb PubChem SID 223365976
PubChem CID 22024915
Search Google for chemical match using the InChIKey QQLKULDARVNMAL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QQLKULDARVNMAL
Search UniChem for chemical match using the InChIKey QQLKULDARVNMAL-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone QQLKULDARVNMAL
Wikipedia Icotinib