Details of the Drug

General Information of Drug (ID: DMTWLXY)

Drug Name

Entresto

Synonyms

Sacubitril valsartan sodium hydrate; UNII-WB8FT61183; Sacubitril mixture with valsartan; WB8FT61183; Entresto (TN); Valsartan mixture with AHU-377; MolPort-042-624-138; C96H120N12Na6O21; 9052AF; AKOS026670199; ACN-036829; 3-(1-Biphenyl-4-ylmethyl-3-ethoxycarbonyl-1-butylcarbamoyl)propionate-3'-methyl-2'-(pentanoyl(2'-(tetrazol-5-ylate)biphenyl-4'-ylmethyl)amino)butyrate; AK198922; AC-29037; Sacubitril valsartan sodium hydrate (JAN); FT-0700025; D10226; L-Valine, N-(1-oxopentyl)-N-((2'-(2H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-, compd. wi

Indication

Disease Entry	ICD 11	Status	REF
Acute myocardial infarction	BA41	Phase 3	[1]
Heart failure	BD10-BD13	Phase 3	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
4

Molecular Weight

1916

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Chemical Identifiers

Formula: C96H120N12Na6O21
IUPAC Name: hexasodium;4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]amino]butanoate;pentahydrate
Canonical SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NN=N[N-]3)[C@@H](C(C)C)C(=O)[O-].CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NN=N[N-]3)[C@@H](C(C)C)C(=O)[O-].CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChI: InChI=1S/2C24H29N5O3.2C24H29NO5.6Na.5H2O/c2*1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23;2*1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;;;;;;;;;;;/h2*6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H2,25,26,27,28,31,32);2*4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);;;;;;;5*1H2/q;;;;6*+1;;;;;/p-6/t2*22-;2*17-,21+;;;;;;;;;;;/m0011.........../s1
InChIKey: ZASXKEGREHRXDL-CAWNUZPDSA-H

Cross-matching ID

PubChem CID: 71449007
CAS Number: 936623-90-4
TTD ID: D0KQ8X
INTEDE ID: DR1876

Combinatorial Drugs (CBD)

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Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)_{Main DME}	DE4LYSA	CP3A4_HUMAN	Substrate	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Angiotensinogen (AGT)	OTBZLYR3	ANGT_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	FDA label of Sacubitril and valsartan. The 2020 official website of the U.S. Food and Drug Administration.
3	Pharmacokinetics and pharmacodynamics of LCZ696, a novel dual-acting angiotensin receptor-neprilysin inhibitor (ARNi). J Clin Pharmacol. 2010 Apr;50(4):401-14. doi: 10.1177/0091270009343932. Epub 2009 Nov 23.