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> Main
CHEBI:114785 - erlotinib
Main
ChEBI Ontology
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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
Supplier Information
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Read full article at Wikipedia
Formula
C22H23N3O4
Net Charge
0
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 (Br
o
nsted 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
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