Details of the Drug

General Information of Drug (ID: DMRP7BX)

Drug Name

ES-1005

Synonyms

ES 1005; ES-1005; AC1MIZDF; Bis((1-naphthyl)methyl)acetyl-histidyl-statyl-leucyl-episilon-lysinol; 115404-79-0; 1H-Imidazole-4-propanamide, N-(4-((1-(((5-amino-6-hydroxyhexyl)amino)carbonyl)-3-methylbutyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-alpha-((3-(1-naphthalenyl)-2-(1-naphthalenylmethyl)-1-oxopropyl)amino)-, dihydrochloride, (1S-(1R*(R*),2R*,4(R*(R*))))-

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Terminated	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
3

Molecular Weight

935

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Chemical Identifiers

Formula: C50H69Cl2N7O6
IUPAC Name: (3S)-N-[(2S)-1-[[(5S)-5-amino-6-hydroxyhexyl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide;dihydrochloride
Canonical SMILES: CC(C)C[C@@H](C(=O)NCCCC[C@@H](CO)N)NC(=O)C[C@@H](C(CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=CC3=CC=CC=C32)CC4=CC=CC5=CC=CC=C54)O.Cl.Cl
InChI: InChI=1S/C50H67N7O6.2ClH/c1-32(2)23-43(46(59)28-47(60)55-44(24-33(3)4)49(62)53-22-10-9-19-39(51)30-58)56-50(63)45(27-40-29-52-31-54-40)57-48(61)38(25-36-17-11-15-34-13-5-7-20-41(34)36)26-37-18-12-16-35-14-6-8-21-42(35)37;;/h5-8,11-18,20-21,29,31-33,38-39,43-46,58-59H,9-10,19,22-28,30,51H2,1-4H3,(H,52,54)(H,53,62)(H,55,60)(H,56,63)(H,57,61);2*1H/t39-,43?,44-,45?,46-;;/m0../s1
InChIKey: IYZRFOAPEUBNQP-JPZLKUPGSA-N

Cross-matching ID

PubChem CID: 3082723
CAS Number: 115404-79-0
TTD ID: D05FTY

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]

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 800002295)
2	The effect of the renin inhibitor ES-1005 on the expression of the kidney renin gene in sodium-depleted marmosets. J Hypertens. 1990 Dec;8(12):1143-6.