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
Logarithm of the Partition Coefficient (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