Details of the Drug

General Information of Drug (ID: DMDAS5B)

Drug Name

Enalkiren

Synonyms

ENALKIREN; Enalquireno; 113082-98-7; Abbott-64662; Enalkirenum [INN-Latin]; Enalkirene [INN-French]; Enalquireno [INN-Spanish]; Abbott 64662; Enalkiren [USAN:INN]; UNII-0U7YZ42Z47; A-64662; CHEMBL300337; CHEBI:4787; 0U7YZ42Z47; A 64662; (alphaS)-alpha-((alphaS)-alpha-(3-Amino-3-methylbutyramido)-p-methoxyhydrocinnamamido)-N-((1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl)imidazole-4-propionamide; Enalkirenum; Enalkirene

Indication

Disease Entry	ICD 11	Status	REF
Glaucoma/ocular hypertension	9C61	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

656.9

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C35H56N6O6
IUPAC Name: 3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide
Canonical SMILES: CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=C(C=C3)OC)NC(=O)CC(C)(C)N)O)O
InChI: InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
InChIKey: KQXVERRYBYGQJZ-WRPDIKACSA-N

Cross-matching ID

PubChem CID: 60594
ChEBI ID: CHEBI:4787
CAS Number: 113082-98-7
DrugBank ID: DB03395
TTD ID: D09ELW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensinogenase renin (REN)	TTB2MXP	RENI_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000369)
2	Comparative effects of three different potent renin inhibitors in primates. Hypertension. 1993 Jul;22(1):9-17.