Details of the Drug

General Information of Drug (ID: DM90LWT)

• Drug Name: 1-Methyl-3-propyl-3,7-dihydro-purine-2,6-dione
• Synonyms: Xanthine, 1-methyl-3-propyl-; 1-methyl-3-propyl-7H-purine-2,6-dione; CHEMBL286976; 118024-67-2; 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-propyl-; 1H-Purine-2,6-dione,3,9-dihydro-3-methyl-1-propyl-; AC1L3BCB; 1-Methyl-3-propyl-3,7-dihydro-purine-2,6-dione; SCHEMBL9765669; CTK5D5561; ZINC4770328; BDBM50001509; AKOS030229248

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 208.22
  Logarithm of the Partition Coefficient (xlogp); 1
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C9H12N4O2
  IUPAC Name: 1-methyl-3-propyl-7H-purine-2,6-dione
  Canonical SMILES: CCCN1C2=C(C(=O)N(C1=O)C)NC=N2
  InChI: InChI=1S/C9H12N4O2/c1-3-4-13-7-6(10-5-11-7)8(14)12(2)9(13)15/h5H,3-4H2,1-2H3,(H,10,11)
  InChIKey: MCPROACZLSAAPY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 86344
  ChEBI ID: CHEBI:145517
  CAS Number: 118024-67-2
  TTD ID: D00TQR

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 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

References

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