Details of the Drug

General Information of Drug (ID: DMCDON3)

Drug Name
SLV 306
Synonyms
Daglutril; SLV 306; SLV-306; SLV306; UNII-KKV299446X; 182821-27-8; KKV299446X; ((3S)-3-{1-((2R)-2-Ethoxycarbonyl-4-phenylbutyl)cyclopentanecarboxamido}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetic acid; Daglutril [INN]; 2-[(3S)-3-[[1-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid; 1H-1-Benzazepine-1-acetic acid, 3-(((1-(2-(ethoxycarbonyl)-4-phenylbutyl)cyclopentyl)carbonyl)amino)-2,3,4,5-tetrahydro-2-oxo-, (S-(R*,S*))-
Indication
Disease Entry ICD 11 Status REF
Acute decompensated heart failure BD1Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 534.6
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C31H38N2O6
IUPAC Name
2-[(3S)-3-[[1-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
Canonical SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)CC2(CCCC2)C(=O)N[C@H]3CCC4=CC=CC=C4N(C3=O)CC(=O)O
InChI
InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35)/t24-,25+/m1/s1
InChIKey
XMQODGUTLZXUGZ-RPBOFIJWSA-N
Cross-matching ID
PubChem CID
3038505
CAS Number
182821-27-8
UNII
KKV299446X
DrugBank ID
DB05796
TTD ID
D01HDP
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endothelin-converting enzyme (ECE) TT1BGDH NOUNIPROTAC Modulator [2]
Neutral endopeptidase (MME) TT5TKPM NEP_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6506).
2 The dual endothelin converting enzyme/neutral endopeptidase inhibitor SLV-306 (daglutril), inhibits systemic conversion of big endothelin-1 in humans. Life Sci. 2012 Oct 15;91(13-14):743-8.