Details of the Drug

General Information of Drug (ID: DMRV4UL)

Drug Name
BILA-2157BS
Indication
Disease Entry ICD 11 Status REF
Hypertension BA00-BA04 Terminated [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 727
Topological Polar Surface Area (xlogp) 6
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C39H62N6O5S
IUPAC Name
(2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide
Canonical SMILES
CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@@H](CC2=CSC(=N2)N)CC(=O)N(CC3CCCCC3)CC(=O)N(C)CCC4=CC=CC=N4)O)O
InChI
InChI=1S/C39H62N6O5S/c1-27(2)20-34(46)37(49)33(21-28-12-6-4-7-13-28)43-38(50)30(22-32-26-51-39(40)42-32)23-35(47)45(24-29-14-8-5-9-15-29)25-36(48)44(3)19-17-31-16-10-11-18-41-31/h10-11,16,18,26-30,33-34,37,46,49H,4-9,12-15,17,19-25H2,1-3H3,(H2,40,42)(H,43,50)/t30-,33-,34-,37+/m0/s1
InChIKey
RTFZIRGGIOYLOO-KGVCAXOZSA-N
Cross-matching ID
PubChem CID
10509124
TTD ID
D08IDQ

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) 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 800006753)
2 Comparative studies on differential inhibition of the renin - angiotensin system in the anesthetized guinea pig. Can J Physiol Pharmacol. 1995 Oct;73(10):1512-8.
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.