Details of the Drug

General Information of Drug (ID: DMWSP6H)

Drug Name
L-162782
Synonyms
L-162782; CHEMBL289614; SCHEMBL9133104; BDBM50141059; butyl (4'-((2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl)-5-isobutyl-[1,1'-biphenyl]-2-yl)sulfonylcarbamate; N-Butyloxycarbonyl-4''-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-5-isobutyl-biphenyl-2-sulfonic acid amide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 576.8
Topological Polar Surface Area (xlogp) 7.5
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C32H40N4O4S
IUPAC Name
butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-(2-methylpropyl)phenyl]sulfonylcarbamate
Canonical SMILES
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(C=C1)CC(C)C)C2=CC=C(C=C2)CN3C(=NC4=C3N=C(C=C4C)C)CC
InChI
InChI=1S/C32H40N4O4S/c1-7-9-16-40-32(37)35-41(38,39)28-15-12-25(17-21(3)4)19-27(28)26-13-10-24(11-14-26)20-36-29(8-2)34-30-22(5)18-23(6)33-31(30)36/h10-15,18-19,21H,7-9,16-17,20H2,1-6H3,(H,35,37)
InChIKey
GABMQILPAPONQS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10031067
TTD ID
D0Z7AF

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 Selective angiotensin II AT2 receptor agonists: Benzamide structure-activity relationships. Bioorg Med Chem. 2008 Jul 15;16(14):6841-9.
2 Radioligand binding assays: application of [(125)I]angiotensin II receptor binding. Methods Mol Biol. 2009;552:131-41.
3 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.
4 Candesartan: widening indications for this angiotensin II receptor blocker Expert Opin Pharmacother. 2009 Aug;10(12):1995-2007.
5 Deletion of angiotensin II type I receptor reduces hepatic steatosis. J Hepatol. 2009 Jun;50(6):1226-35.
6 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.
7 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.
8 Tasosartan, enoltasosartan, and angiotensin II receptor blockade: the confounding role of protein binding. J Pharmacol Exp Ther. 2000 Nov;295(2):649-54.
9 Clinical profile of eprosartan: a different angiotensin II receptor blocker. Cardiovasc Hematol Agents Med Chem. 2008 Oct;6(4):253-7.