Details of the Drug

General Information of Drug (ID: DMLFX7K)

Drug Name
LCZ696
Synonyms DTXSID50239500
Indication
Disease Entry ICD 11 Status REF
Heart failure BD10-BD13 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
4		 Molecular Weight 970
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 22
Hydrogen Bond Donor Count 7
Hydrogen Bond Acceptor Count 14
Chemical Identifiers
Formula
C48H64N6Na3O11+3
IUPAC Name
trisodium;4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
Canonical SMILES
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[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.O.O.O.[Na+].[Na+].[Na+]
InChI
InChI=1S/C24H29N5O3.C24H29NO5.3Na.3H2O/c1-4-5-10-21(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;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;;;;;;/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28);4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);;;;3*1H2/q;;3*+1;;;/t22-;17-,21+;;;;;;/m01....../s1
InChIKey
ACXLNSLRLQLEAL-HWSDWTSLSA-N
Cross-matching ID
PubChem CID
71300864
TTD ID
D0LJ8C

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neutral endopeptidase (MME) TT5TKPM NEP_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 2014 FDA drug approvals. Nat Rev Drug Discov. 2015 Feb;14(2):77-81.