Sacubitrilat

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Sacubitrilat
Accession Number
DB14127
Type
Small Molecule
Groups
Experimental
Description

A metabolite of LCZ696 with neprilysin inhibitory activity.

Structure
Thumb
Synonyms
Not Available
External IDs
LBQ 657 / LBQ-657 / LBQ657
Categories
UNII
SPI5PBF81S
CAS number
149709-44-4
Weight
Average: 383.444
Monoisotopic: 383.173272909
Chemical Formula
C22H25NO5
InChI Key
DOBNVUFHFMVMDB-BEFAXECRSA-N
InChI
InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1
IUPAC Name
(2R,4S)-5-{[1,1'-biphenyl]-4-yl}-4-(3-carboxypropanamido)-2-methylpentanoic acid
SMILES
C[C@H](C[C@@H](CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)CCC(O)=O)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
8605468
BindingDB
50034842
RxNav
1860608
ChEMBL
CHEMBL417007
ZINC
ZINC000001536201
PDBe Ligand
6LD
Wikipedia
Sacubitrilat
PDB Entries
5jmy

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00358 mg/mLALOGPS
logP1.99ALOGPS
logP3.29ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.98ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.7 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity104.54 m3·mol-1ChemAxon
Polarizability41.61 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Gamma amino acids and derivatives / Amphetamines and derivatives / Medium-chain fatty acids / Methyl-branched fatty acids / Amino fatty acids / N-acyl amines / Dicarboxylic acids and derivatives / Secondary carboxylic acid amides / Carboxylic acids / Organopnictogen compounds
show 4 more
Substituents
Biphenyl / Gamma amino acid or derivatives / Amphetamine or derivatives / Medium-chain fatty acid / Amino fatty acid / Branched fatty acid / Methyl-branched fatty acid / Dicarboxylic acid or derivatives / Fatty amide / N-acyl-amine
show 15 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on June 24, 2018 10:41 / Updated on March 01, 2020 21:46

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