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
Database Links
ChEMBL Ligand CHEMBL417007
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)
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.