compound 17 [PMID: 23916253]

Ligand id: 8666

Name: compound 17 [PMID: 23916253]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 6
Rotatable bonds 14
Topological polar surface area 173.56
Molecular weight 441.24
XLogP 0.91
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid
Database Links
ChEMBL Ligand CHEMBL2420382
PubChem CID 71817810
Search Google for chemical match using the InChIKey XPUCDWKMNQBXIH-OALUTQOASA-N
Search Google for chemicals with the same backbone XPUCDWKMNQBXIH
Search UniChem for chemical match using the InChIKey XPUCDWKMNQBXIH-OALUTQOASA-N
Search UniChem for chemicals with the same backbone XPUCDWKMNQBXIH
Comments
Compound 17 is reported from a structure-activity study to identify novel aminopeptidase inhibitors that improve antigen processing [1], principally by inhibiting the endoplasmic reticulum aminopeptidases, ERAP1 and ERAP2, as well as the insulin regulated aminopeptidase IRAP (LNPEP).