Details of the Drug

General Information of Drug (ID: DM3YVKQ)

Drug Name

YT-146

Synonyms

Adenosine A2 agonists, Yamasa

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

375.4

Topological Polar Surface Area (xlogp)

2.3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C18H25N5O4
IUPAC Name: (2R,3R,4S,5R)-2-(6-amino-2-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES: CCCCCCC#CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI: InChI=1S/C18H25N5O4/c1-2-3-4-5-6-7-8-12-21-16(19)13-17(22-12)23(10-20-13)18-15(26)14(25)11(9-24)27-18/h10-11,14-15,18,24-26H,2-6,9H2,1H3,(H2,19,21,22)/t11-,14-,15-,18-/m1/s1
InChIKey: NVGGIHKSKVAPEY-XKLVTHTNSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Agonist	[2]

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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 800001363)
2	Identification of adenosine A2 receptor-cAMP system in human aortic endothelial cells. Biochem Biophys Res Commun. 1994 Mar 15;199(2):905-10.
3	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
4	2-Amino-5-benzoyl-4-phenylthiazoles: Development of potent and selective adenosine A1 receptor antagonists. Bioorg Med Chem. 2010 Mar 15;18(6):2195-2203.
5	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
6	Photoisomerization of a potent and selective adenosine A2 antagonist, (E)-1,3-Dipropyl-8-(3,4-dimethoxystyryl)-7-methylxanthine. J Med Chem. 1993 Nov 12;36(23):3731-3.
7	Role of adenosine in asthma. Drug Dev Res. 1996;39:333-6.
8	GS-6201, a selective blocker of the A2B adenosine receptor, attenuates cardiac remodeling after acute myocardial infarction in the mouse. J Pharmacol Exp Ther. 2012 Dec;343(3):587-95.
9	Differences in the order of potency for agonists but not antagonists at human and rat adenosine A2A receptors. Biochem Pharmacol. 1999 Jan 1;57(1):65-75.
10	Cardioprotection by ecto-5'-nucleotidase (CD73) and A2B adenosine receptors. Circulation. 2007 Mar 27;115(12):1581-90.