Details of the Drug

General Information of Drug (ID: DM9GRN8)

Drug Name
1-Butyl-3-methyl-3,7-dihydro-purine-2,6-dione
Synonyms CHEMBL130503; 1-Butyl-3-methyl-3,7-dihydro-purine-2,6-dione; SCHEMBL7109948; 1H-Purine-2,6-dione, 1-butyl-3,9-dihydro-3-methyl-; XT-56; BDBM50001494
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) 222.24
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C10H14N4O2
IUPAC Name
1-butyl-3-methyl-7H-purine-2,6-dione
Canonical SMILES
CCCCN1C(=O)C2=C(N=CN2)N(C1=O)C
InChI
InChI=1S/C10H14N4O2/c1-3-4-5-14-9(15)7-8(12-6-11-7)13(2)10(14)16/h6H,3-5H2,1-2H3,(H,11,12)
InChIKey
GDRIWEXJHHARCU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
12905389
TTD ID
D00JBC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 4A (PDE4A) TTZ97H5 PDE4A_HUMAN Inhibitor [1]
Phosphodiesterase 4D (PDE4D) TTSKMI8 PDE4D_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Phosphodiesterase 4A (PDE4A) DTT PDE4A 9.26E-01 -3.01E-03 -0.01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Effects of alkyl substitutions of xanthine skeleton on bronchodilation. J Med Chem. 1992 Oct 30;35(22):4039-44.