compound I3 [PMID: 23428964]   Click here for help

GtoPdb Ligand ID: 8565

Compound class: Synthetic organic
Comment: Compound I3 is reported as a potent and selective inhibitor of aminopeptidase-N (ANPEP aka APN) [1]. ANPEP inhibitors are hypothesised to have anti-angiogenic activity with potential use as anti-cancer therapeutics.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 43.09
Molecular weight 329.04
XLogP 4.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=C1Cc2c(ccc(c2CCC1N)Br)c1ccccc1
Isomeric SMILES O=C1Cc2c(ccc(c2CCC1N)Br)c1ccccc1
InChI InChI=1S/C17H16BrNO/c18-15-8-6-12(11-4-2-1-3-5-11)14-10-17(20)16(19)9-7-13(14)15/h1-6,8,16H,7,9-10,19H2
InChI Key XFZZDIHCNHYESF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
Database Links Click here for help
ChEMBL Ligand CHEMBL1852660
GtoPdb PubChem SID 252166766
PubChem CID 53494934
Search Google for chemical match using the InChIKey XFZZDIHCNHYESF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XFZZDIHCNHYESF
Search UniChem for chemical match using the InChIKey XFZZDIHCNHYESF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone XFZZDIHCNHYESF