Details of the Drug

General Information of Drug (ID: DMGP9MN)

Drug Name
BETA-HYDROXYETHYL THEOPHYLLINE
Synonyms Etofylline
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) 224.22
Topological Polar Surface Area (xlogp) -1.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
ADMET Property
Bioavailability
80% of drug becomes completely available to its intended biological destination(s) [2]
Chemical Identifiers
Formula
C9H12N4O3
IUPAC Name
7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO
InChI
InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
InChIKey
NWPRCRWQMGIBOT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1892
ChEBI ID
CHEBI:94764
CAS Number
519-37-9
TTD ID
D0PB2W

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

References

1 Insights into binding modes of adenosine A(2B) antagonists with ligand-based and receptor-based methods. Eur J Med Chem. 2010 Aug;45(8):3459-71.
2 Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
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 Identification of adenosine A2 receptor-cAMP system in human aortic endothelial cells. Biochem Biophys Res Commun. 1994 Mar 15;199(2):905-10.
6 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
7 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.
8 Role of adenosine in asthma. Drug Dev Res. 1996;39:333-6.
9 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.
10 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.