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CHEBI:114785 - erlotinib

ChEBI IDCHEBI:114785
ChEBI Nameerlotinib
Stars
DefinitionA quinazoline compound having a (3-ethynylphenyl)amino group at the 4-position and two 2-methoxyethoxy groups at the 6- and 7-positions.
Secondary ChEBI IDCHEBI:40877
Last Modified28 September 2018
DownloadsMolfile
FormulaC22H23N3O4
Net Charge0
Average Mass393.443
Monoisotopic Mass393.16886
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIInChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
InChIKeyAAKJLRGGTJKAMG-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
epidermal growth factor receptor antagonist  An antagonist at the epidermal growth factor receptor.
protein kinase inhibitor  An EC 2.7.* (P-containing group transferase) inhibitor that interferes with the action of protein kinases.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
erlotinib (CHEBI:114785) has role antineoplastic agent (CHEBI:35610)
erlotinib (CHEBI:114785) has role epidermal growth factor receptor antagonist (CHEBI:74440)
erlotinib (CHEBI:114785) has role protein kinase inhibitor (CHEBI:37699)
erlotinib (CHEBI:114785) is a aromatic ether (CHEBI:35618)
erlotinib (CHEBI:114785) is a quinazolines (CHEBI:38530)
erlotinib (CHEBI:114785) is a secondary amino compound (CHEBI:50995)
erlotinib (CHEBI:114785) is a terminal acetylenic compound (CHEBI:73477)
Incoming Relation(s)
erlotinib hydrochloride (CHEBI:53509) has part erlotinib (CHEBI:114785)
IUPAC Name 
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
INNs  Source
erlotinibWHO MedNet
erlotinibWHO MedNet
erlotinibumWHO MedNet
Synonyms  Source
[6,7-bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl-phenyl)-amineDrugBank
[6,7-bis(2-methoxy-ethoxy)quinazoline-4-yl]-(3-ethynylphenyl)aminePDBeChem
Manual XrefsDatabases
AQ4PDBeChem
D07907KEGG DRUG
DB00530DrugBank
ErlotinibWikipedia
LSM-1097LINCS
1045DrugCentral
HMDB0014671HMDB
US2010094004Patent
Registry NumbersSources
Reaxys:8798958Reaxys
CAS:183321-74-6KEGG DRUG
CAS:183321-74-6ChemIDplus
CAS:183321-74-6DrugBank
Citations