NTE-1

Ligand id: 8596

Name: NTE-1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 19
Topological polar surface area 135.88
Molecular weight 733.42
XLogP 10.19
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
methyl N-[(2S)-2-[4-[5-[4-[[(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl]amino]phenyl]pentoxy]phenyl]-3-quinolin-3-ylpropyl]carbamate
Comments
NTE-1 is reported as an inhibitor of insulin-degrading enzyme (IDE) [1]. The compound binds to an exosite, distinct from the active enzyme site.
Database Links
GtoPdb PubChem SID 252166797
PubChem CID 91801116
RCSB PDB Ligand 2Q6
Search Google for chemical match using the InChIKey IGRIVAWLJUPVMM-UDEWTJCRSA-N
Search Google for chemicals with the same backbone IGRIVAWLJUPVMM
Search UniChem for chemical match using the InChIKey IGRIVAWLJUPVMM-UDEWTJCRSA-N
Search UniChem for chemicals with the same backbone IGRIVAWLJUPVMM
SynPHARM 82443 (in complex with insulin degrading enzyme)