Details of the Drug

General Information of Drug (ID: DM9JE7Y)

Drug Name
L-159689
Synonyms L-159689; CHEMBL302102; SCHEMBL8852212; BDBM82433; L-159,689
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 (mw) 611.7
Topological Polar Surface Area (xlogp) 6.8
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C37H37N7O2
IUPAC Name
N-[4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-pentylbenzamide
Canonical SMILES
CCCCCN(C1=CC2=C(C=C1)N=C(N(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)CCC)C(=O)C6=CC=CC=C6
InChI
InChI=1S/C37H37N7O2/c1-3-5-11-23-43(36(45)28-13-7-6-8-14-28)29-21-22-33-32(24-29)37(46)44(34(38-33)12-4-2)25-26-17-19-27(20-18-26)30-15-9-10-16-31(30)35-39-41-42-40-35/h6-10,13-22,24H,3-5,11-12,23,25H2,1-2H3,(H,39,40,41,42)
InChIKey
JQXJNTQZCWEHKS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9851889
TTD ID
D00UBK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Angiotensin II receptor type-1 (AGTR1) TT8DBY3 AGTR1_HUMAN Inhibitor [2]
Angiotensin II receptor type-2 (AGTR2) TTQVOEI AGTR2_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Hypertension
ICD Disease Classification BA00-BA04
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Angiotensin II receptor type-1 (AGTR1) DTT AGTR1 8.95E-01 1.34E-02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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 800003495)
2 Designed multiple ligands. An emerging drug discovery paradigm. J Med Chem. 2005 Oct 20;48(21):6523-43.
3 The design, binding affinity prediction and synthesis of macrocyclic angiotensin II AT1 and AT2 receptor antagonists, Bioorg. Med. Chem. Lett. 6(8):923-928 (1996).
4 The preparation of (perfluoroalkyl)imidazoles as nonpeptide angiotensin II receptor antagonists, Bioorg. Med. Chem. Lett. 3(5):895-898 (1993).
5 cis-4-(Piperazin-1-yl)-5,6,7a,8,9,10,11,11a-octahydrobenzofuro[2,3-h]quinazolin-2-amine (A-987306), a new histamine H4R antagonist that blocks pain... J Med Chem. 2008 Nov 27;51(22):7094-8.
6 Clinical pipeline report, company report or official report of Spinifex.
7 As drug target reemerges, the question is to block or stimulate it. Nature Medicine. Spoonful of Medicine. 05 Feb 2014. Cassandra Willyard
8 PPAR ligands and their therapeutic applications: a patent review (2008 - 2014).Expert Opin Ther Pat. 2015 Feb;25(2):175-91.
9 Role of the angiotensin II AT2-subtype receptors in the blood pressure-lowering effect of losartan in salt-restricted rats. J Hypertens. 1998 Dec;16(12 Pt 2):2039-43.
10 Subtituted phenylthiophene benzoylsulfonamides with potent binding affinity to angiotensin II AT1 and AT2 receptors, Bioorg. Med. Chem. Lett. 4(1):189-194 (1994).
11 Clinical pipeline report, company report or official report of Takeda (2009).
12 Radioligand binding assays: application of [(125)I]angiotensin II receptor binding. Methods Mol Biol. 2009;552:131-41.
13 Mechanism of diastolic stiffening of the failing myocardium and its prevention by angiotensin receptor and calcium channel blockers. J Cardiovasc Pharmacol. 2009 Jul;54(1):47-56.
14 Candesartan: widening indications for this angiotensin II receptor blocker Expert Opin Pharmacother. 2009 Aug;10(12):1995-2007.
15 Deletion of angiotensin II type I receptor reduces hepatic steatosis. J Hepatol. 2009 Jun;50(6):1226-35.
16 The amino-terminus of angiotensin II contacts several ectodomains of the angiotensin II receptor AT1. J Med Chem. 2010 Mar 11;53(5):2063-75.
17 Identification of a potent, selective, and orally active leukotriene a4 hydrolase inhibitor with anti-inflammatory activity. J Med Chem. 2008 Jul 24;51(14):4150-69.
18 Tasosartan, enoltasosartan, and angiotensin II receptor blockade: the confounding role of protein binding. J Pharmacol Exp Ther. 2000 Nov;295(2):649-54.
19 Clinical profile of eprosartan: a different angiotensin II receptor blocker. Cardiovasc Hematol Agents Med Chem. 2008 Oct;6(4):253-7.