CHEBI:114785 - erlotinib

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name erlotinib
ChEBI ID CHEBI:114785
Definition A quinazoline compound having a (3-ethynylphenyl)amino group at the 4-position and two 2-methoxyethoxy groups at the 6- and 7-positions.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:40877
Supplier Information
Download Molfile XML SDF
more structures >>
Wikipedia License
Waiting for wikipedia content
Read full article at Wikipedia
Formula C22H23N3O4
Net Charge 0
Average Mass 393.43570
Monoisotopic Mass 393.169
InChI InChI=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)
InChIKey AAKJLRGGTJKAMG-UHFFFAOYSA-N
SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): protein kinase inhibitor
An EC 2.7.* (P-containing group transferase) inhibitor that interferes with the action of protein kinases.
epidermal growth factor receptor antagonist
An antagonist at the epidermal growth factor receptor.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 erlotinib hydrochloride (CHEBI:53509) has part erlotinib (CHEBI:114785)
IUPAC Name
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
INNs Sources
erlotinib WHO MedNet
erlotinib WHO MedNet
erlotinibum WHO MedNet
Synonyms Sources
[6,7-bis(2-methoxy-ethoxy)quinazoline-4-yl]-(3-ethynylphenyl)amine PDBeChem
[6,7-bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl-phenyl)-amine DrugBank
Manual Xrefs Databases
1045 DrugCentral
AQ4 PDBeChem
D07907 KEGG DRUG
DB00530 DrugBank
Erlotinib Wikipedia
HMDB0014671 HMDB
LSM-1097 LINCS
US2010094004 Patent
View more database links
Registry Numbers Types Sources
183321-74-6 CAS Registry Number ChemIDplus
183321-74-6 CAS Registry Number DrugBank
183321-74-6 CAS Registry Number KEGG DRUG
8798958 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
12270171 PubMed citation ChEMBL
14684309 PubMed citation ChEMBL
15711537 PubMed citation ChEMBL
16014882 PubMed citation Europe PMC
16014883 PubMed citation Europe PMC
16236747 PubMed citation Europe PMC
16240471 PubMed citation Europe PMC
16240472 PubMed citation Europe PMC
16480284 PubMed citation ChEMBL
17889528 PubMed citation ChEMBL
17983745 PubMed citation ChEMBL
21675909 PubMed citation Europe PMC
21793762 PubMed citation Europe PMC
29448920 PubMed citation Europe PMC
29579331 PubMed citation Europe PMC
29687154 PubMed citation Europe PMC
30039303 PubMed citation Europe PMC
30071517 PubMed citation Europe PMC
30150014 PubMed citation Europe PMC
30158288 PubMed citation Europe PMC
Last Modified
28 September 2018