erlotinib (CHEBI:114785)

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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

Average Mass

393.43570

Monoisotopic Mass

393.16886

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.

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

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

Last Modified

28 September 2018