sacubitrilat

Ligand id: 7858

Name: sacubitrilat

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 103.7
Molecular weight 383.17
XLogP 6.23
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Prodrug sacubitril
IUPAC Name
(2R,4S)-4-[(4-hydroxy-4-oxobutanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
International Nonproprietary Names
INN number INN
10110 sacubitrilat
Synonyms
LBQ-657 | LBQ657
Comments
This compound is a neprilysin (MME-membrane metallo-endopeptidase) inhibitor generated from the prodrug sacubitril. Sacubitril is a component of the approved fixed-dose combination drug Entresto® (sacubitril plus valsartan). The chemical database relationships are detailed in this blogpost.
Database Links
ChEMBL Ligand CHEMBL417007
GtoPdb PubChem SID 223366188
PubChem CID 10430040
RCSB PDB Ligand 6LD
Search Google for chemical match using the InChIKey DOBNVUFHFMVMDB-BEFAXECRSA-N
Search Google for chemicals with the same backbone DOBNVUFHFMVMDB
Search PubMed clinical trials sacubitrilat
Search PubMed titles sacubitrilat
Search PubMed titles/abstracts sacubitrilat
Search UniChem for chemical match using the InChIKey DOBNVUFHFMVMDB-BEFAXECRSA-N
Search UniChem for chemicals with the same backbone DOBNVUFHFMVMDB
SynPHARM 80705 (in complex with Neutral endopeptidase)