Details of the Drug

General Information of Drug (ID: DME62OQ)

Drug Name

5-oxo-1-2-4-oxadiazol biphenyl

Synonyms

compound 1c [PMID: 22410249]

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): 0

Molecular Weight (mw)

423.5

Topological Polar Surface Area (xlogp)

3.7

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C23H25N3O5
IUPAC Name: (2S)-2-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl-propanoylamino]pentanoic acid
Canonical SMILES: CCC[C@@H](C(=O)O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NOC(=O)N3)C(=O)CC
InChI: InChI=1S/C23H25N3O5/c1-3-7-19(22(28)29)26(20(27)4-2)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)21-24-23(30)31-25-21/h5-6,8-13,19H,3-4,7,14H2,1-2H3,(H,28,29)(H,24,25,30)/t19-/m0/s1
InChIKey: FXELTRKWYHPHAE-IBGZPJMESA-N

Cross-matching ID

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	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

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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)

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References

1	Synthesis and biological evaluation of novel potent angiotensin II receptor antagonists with anti-hypertension effect. Bioorg Med Chem. 2012 Apr 15;20(8):2747-61.
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.