Details of the Drug

General Information of Drug (ID: DMSNM5O)

Drug Name

ES-6864

Synonyms

N-[N-[3-(Morpholinocarbonyl)-2(R)-(1-naphthylmethyl)propionyl]-3-(4-thiazolyl)-L-alanyl]cyclostatin-(2-morpholinoethyl)amide; 4(S)-[N-[3-(Morpholinocarbonyl)-2(R)-(1-naphthylmethyl)propionyl]-3-(4-thiazolyl)-L-alanylamino]-5-cyclohexyl-3(S)-hydroxypentanoic acid 2-morpholinoethylamide

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Investigative	[1], [2]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

791

Topological Polar Surface Area (xlogp)

3.6

Rotatable Bond Count (rotbonds)

18

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C42H58N6O7S
IUPAC Name: (3S,4S)-5-cyclohexyl-3-hydroxy-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]pentanamide
Canonical SMILES: C1CCC(CC1)C[C@@H]([C@H](CC(=O)NCCN2CCOCC2)O)NC(=O)[C@H](CC3=CSC=N3)NC(=O)[C@H](CC4=CC=CC5=CC=CC=C54)CC(=O)N6CCOCC6
InChI: InChI=1S/C42H58N6O7S/c49-38(27-39(50)43-13-14-47-15-19-54-20-16-47)36(23-30-7-2-1-3-8-30)45-42(53)37(26-34-28-56-29-44-34)46-41(52)33(25-40(51)48-17-21-55-22-18-48)24-32-11-6-10-31-9-4-5-12-35(31)32/h4-6,9-12,28-30,33,36-38,49H,1-3,7-8,13-27H2,(H,43,50)(H,45,53)(H,46,52)/t33-,36+,37+,38+/m1/s1
InChIKey: UACWUNAXAAUHDZ-MVPOBJIPSA-N

Cross-matching ID

PubChem CID: 6918071
TTD ID: D0TD2F

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	[1], [2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	A highly potent and long-acting oral inhibitor of human renin. Hypertension. 1988 Jun;11(6 Pt 2):708-12.
2	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
3	Comparative effects of aliskiren-based and ramipril-based therapy on the renin system during long-term (6 months) treatment and withdrawal in patie... J Renin Angiotensin Aldosterone Syst. 2009 Sep;10(3):157-67.
4	Functional expression of the renin-angiotensin system in human podocytes. Am J Physiol Renal Physiol. 2006 Mar;290(3):F710-9.
5	Effect of SPP 635, a renin inhibitor, on intraocular pressure in glaucomatous monkey eyes. Exp Eye Res. 2012 Jan;94(1):146-9.
6	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800033655)
7	Effects of a renin inhibitor, SR 43845, and of captopril on blood pressure and plasma active renin in conscious sodium-replete macaca. J Hypertens Suppl. 1989 Apr;7(2):S33-5.
8	Synergistic effect on reduction in blood pressure with coadministration of the renin inhibitor, CP-80,794, and the angiotensin converting enzyme inhibitor, captopril. J Cardiovasc Pharmacol. 1992 Jul;20(1):75-82.
9	New Developments in the Pharmacological Treatment of Hypertension: Dead-End or a Glimmer at the Horizon . Curr Hypertens Rep. 2015; 17(6): 42.
10	Drug-drug interaction study of ACT-178882, a new renin inhibitor, and diltiazem in healthy subjects. Clin Drug Investig. 2013 Mar;33(3):207-13.
11	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. (Target id: 2413).
12	Antihypertensive efficacy of FK906, a novel human renin inhibitor. Clin Ther. 1993 May-Jun;15(3):539-48.