CHEBI:40629 - AEE788

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ChEBI Name AEE788
ChEBI ID CHEBI:40629
Definition A 6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine which adopts an R-configuration. It is a potent inhibitor of human EGFR, VEGFR and HER2 receptor tyrosine kinases and exhibits anticancer and antiangiogenic activity.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C27H32N6
Net Charge 0
Average Mass 440.595
Monoisotopic Mass 440.26885
InChI InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1
InChIKey OONFNUWBHFSNBT-HXUWFJFHSA-N
SMILES CCN1CCN(CC2=CC=C(C=C2)C2=CC3=C(N[C@H](C)C4=CC=CC=C4)N=CN=C3N2)CC1
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): epidermal growth factor receptor antagonist
An antagonist at the epidermal growth factor receptor.
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that interferes with the action of receptor protein-tyrosine kinase (EC 2.7.10.1).
trypanocidal drug
A drug used to treat or prevent infections caused by protozoal organisms belonging to the suborder Trypanosomatida.
apoptosis inducer
Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
angiogenesis inhibitor
An agent and endogenous substances that antagonize or inhibit the development of new blood vessels.
trypanocidal drug
A drug used to treat or prevent infections caused by protozoal organisms belonging to the suborder Trypanosomatida.
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ChEBI Ontology
Outgoing AEE788 (CHEBI:40629) has role angiogenesis inhibitor (CHEBI:48422)
AEE788 (CHEBI:40629) has role antineoplastic agent (CHEBI:35610)
AEE788 (CHEBI:40629) has role apoptosis inducer (CHEBI:68495)
AEE788 (CHEBI:40629) has role EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor (CHEBI:62434)
AEE788 (CHEBI:40629) has role epidermal growth factor receptor antagonist (CHEBI:74440)
AEE788 (CHEBI:40629) has role trypanocidal drug (CHEBI:36335)
AEE788 (CHEBI:40629) is a 6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CHEBI:170005)
IUPAC Name
6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Synonyms Sources
6-{4-[(4-ethyl-1-piperazinyl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-1H-pyrrolo[2,3-d]pyrimidin-4-amine ChEBI
[6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-((R)-1-phenylethyl)amine ChEBI
AEE 788 ChemIDplus
AEE-788 ChemIDplus
NVP-AEE-788 DrugBank
NVP-AEE788 ChemIDplus
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8472511 ChemSpider
AEE PDBeChem
AEE788 Wikipedia
DB12558 DrugBank
LSM-45507 LINCS
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Registry Number Type Source
497839-62-0 CAS Registry Number ChemIDplus
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Last Modified
23 April 2021