Details of the Drug

General Information of Drug (ID: DMTR50E)

Drug Name

Ilepatril

Indication

Disease Entry	ICD 11	Status	REF
Diabetic nephropathy	GB61.Z	Discontinued in Phase 2/3	[1]
Heart failure	BD10-BD13	Discontinued in Phase 2/3	[1]
Hypertension	BA00-BA04	Discontinued in Phase 2/3	[1]
Renal failure	GB60-GB6Z	Discontinued in Phase 2/3	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

432.5

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C22H28N2O5S
IUPAC Name: (4S,7S,12bR)-7-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
Canonical SMILES: CC(C)[C@@H](C(=O)N[C@H]1CC2=CC=CC=C2[C@H]3CCC[C@H](N3C1=O)C(=O)O)SC(=O)C
InChI: InChI=1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/t16-,17+,18-,19-/m0/s1
InChIKey: FXKFFTMLFPWYFH-RDGPPVDQSA-N

Cross-matching ID

Repurposed Drugs (RPD)

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin-converting enzyme (ACE)	TTL69WB	ACE_HUMAN	Modulator	[1]
Neutral endopeptidase (MME)	TT5TKPM	NEP_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Diabetic nephropathy

ICD Disease Classification

GB61.Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Angiotensin-converting enzyme (ACE)	DTT	SLC33A1	2.62E-01	-0.01	-0.06

Molecular Expression Atlas (MEA)

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References

1	Ilepatril (AVE-7688), a vasopeptidase inhibitor for the treatment of hypertension. Curr Opin Investig Drugs. 2008 Mar;9(3):301-9.