Sacubitrilat - Moligand™, ≥99% , Inhibitor of Neutral endopeptidase, CAS No.149709-44-4, Inhibitor of Neutral endopeptidase

CAS: 149709-44-4 Cat. No.: S412912 Molecular Weight: 383.44 EC Number: 111-066-6 PubChem CID: 10430040

GRADE & PURITY Moligand™, ≥99%

Synonyms

DB14127 | HY-17620 | (2R,4S)-4-[(4-hydroxy-4-oxobutanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid | MFCD08600005 | LBQ 657 | SCHEMBL391633 | Monensin [USAN:USP:INN:BAN] | (2R,4S)-5-([1,1'-biphenyl]-4-yl)-4-[(3-carboxypropanoyl)amino]-2-methylpenta

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Sacubitrilat Sacubitrilat (Sac, LBQ-657) is an active inhibitor of neprilysin (NEP) .

Targets

NEP

Specifications

Synonyms

DB14127 | HY-17620 | (2R, 4S)-4-[(4-hydroxy-4-oxobutanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid | MFCD08600005 | LBQ 657 | SCHEMBL391633 | Monensin [USAN:USP:INN:BAN] | (2R, 4S)-5-([1, 1'-biphenyl]-4-yl)-4-[(3-carboxypropanoyl)amino]-2-methylpenta

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

Sacubitrilat (Sac, LBQ-657) is an active inhibitor of neprilysin (NEP).

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Neutral endopeptidase

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504765462
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765462
• Canonical Smiles: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O)C(=O)O
• IUPAC Name: (2R,4S)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
• InChIKey: DOBNVUFHFMVMDB-BEFAXECRSA-N
• 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
• Isomeric SMILES: C[C@H](C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O)C(=O)O
• Alternate CAS: 149709-44-4
• PubChem CID: 10430040
• UN Number: 2811
• Packing Group: III
• MeSH Entry Terms: LBQ657
• Molecular Weight: 383.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• 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 Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• 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 - Fatty acyl - Fatty acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

MME Tclin Neprilysin (3 Activities)

Discover Target: MME

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACE Tclin Angiotensin-converting enzyme (1423 Activities)

Discover Target: ACE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MME Tclin Neprilysin (838 Activities)

Discover Target: MME

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 77 mg/mL (200.81 mM); Ethanol: 77 mg/mL (200.81 mM); Water: Insoluble
• Molecular Weight: 383.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 383.173 Da
• Monoisotopic Mass: 383.173 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 521.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1