CHEBI:114785 - erlotinib

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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
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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
Biological Role(s): protein kinase inhibitor
An EC 2.7.* (P-containing group transferase) inhibitor that interferes with the action of protein kinases.
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 protein kinase inhibitor (CHEBI:37699)
erlotinib (CHEBI:114785) is a quinazolines (CHEBI:38530)
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
INN Source
Erlotinib KEGG DRUG
Synonym Source
[6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl-phenyl)-amine ChEMBL
Database Links Databases
1045 DrugCentral
AQ4 PDBeChem
D07907 KEGG DRUG
DB00530 DrugBank
Erlotinib Wikipedia
LSM-1097 LINCS
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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 Beilstein Registry Number Beilstein
Citations Waiting for Citations Types Sources
12270171 PubMed citation ChEMBL
14684309 PubMed citation ChEMBL
15711537 PubMed citation ChEMBL
16480284 PubMed citation ChEMBL
17889528 PubMed citation ChEMBL
17983745 PubMed citation ChEMBL
Last Modified
22 February 2017