Details of the Drug

General Information of Drug (ID: DMNQW2B)

Drug Name
7-(3,6,9,12-tetraoxatricos-22-enyl)theophylline
Synonyms CHEMBL591242; 7-(3,6,9,12-tetraoxatricos-22-enyl)theophylline
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): 2 Molecular Weight (mw) 508.7
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 22
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C26H44N4O6
IUPAC Name
1,3-dimethyl-7-[2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]ethyl]purine-2,6-dione
Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCOCCOCCOCCOCCCCCCCCCC=C
InChI
InChI=1S/C26H44N4O6/c1-4-5-6-7-8-9-10-11-12-14-33-16-18-35-20-21-36-19-17-34-15-13-30-22-27-24-23(30)25(31)29(3)26(32)28(24)2/h4,22H,1,5-21H2,2-3H3
InChIKey
VWEZUVSKUQSAQQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46229111
TTD ID
D0N0OE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A1 receptor (ADORA1) TTK25J1 AA1R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis of theophylline derivatives and study of their activity as antagonists at adenosine receptors. Bioorg Med Chem. 2010 Mar 15;18(6):2081-2088.