Details of the Drug

General Information of Drug (ID: DMLQPVH)

Drug Name

8-(3-Fluoro-phenyl)-9-methyl-9H-purin-6-ylamine

Synonyms

CHEMBL48682

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)

243.24

Topological Polar Surface Area (xlogp)

1.5

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C12H10FN5
IUPAC Name: 8-(3-fluorophenyl)-9-methylpurin-6-amine
Canonical SMILES: CN1C(=NC2=C(N=CN=C21)N)C3=CC(=CC=C3)F
InChI: InChI=1S/C12H10FN5/c1-18-11(7-3-2-4-8(13)5-7)17-9-10(14)15-6-16-12(9)18/h2-6H,1H3,(H2,14,15,16)
InChIKey: JXJYLIUAIVDUNX-UHFFFAOYSA-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	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	2-Alkynyl-8-aryl-9-methyladenines as novel adenosine receptor antagonists: their synthesis and structure-activity relationships toward hepatic gluc... J Med Chem. 2001 Jan 18;44(2):170-9.
2	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
3	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.
4	Identification of adenosine A2 receptor-cAMP system in human aortic endothelial cells. Biochem Biophys Res Commun. 1994 Mar 15;199(2):905-10.
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.