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
ChEBI ID
CHEMBL591242
TTD ID
D0N0OE
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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.