AEE788

Ligand id: 7643

Name: AEE788

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 60.08
Molecular weight 440.27
XLogP 5.6
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[3,2-e]pyrimidin-4-amine
Synonyms
AEE 788 | NVP-AEE788
Database Links
CAS Registry No. 1155336-34-7
ChEMBL Ligand CHEMBL587723
PubChem CID 16035342
RCSB PDB Ligand AEE
Search Google for chemical match using the InChIKey OONFNUWBHFSNBT-HXUWFJFHSA-N
Search Google for chemicals with the same backbone OONFNUWBHFSNBT
Search UniChem for chemical match using the InChIKey OONFNUWBHFSNBT-HXUWFJFHSA-N
Search UniChem for chemicals with the same backbone OONFNUWBHFSNBT
SynPHARM 80088 (in complex with epidermal growth factor receptor)
Wikipedia AEE788
Comments
AEE788 is a reversible inhibitor of EGFR, HER2 and VEGFR1-3 with antitumor and antiangiogenic activity [2]. This compound has been evaluated in phase I clinical trial [1] where inhibition of EGFR was reported.