Details of the Drug

General Information of Drug (ID: DMSTH24)

Drug Name
1-Methyl-8-phenyl-3,7-dihydro-purine-2,6-dione
Synonyms
2850-37-5; CHEMBL9069; 1-methyl-8-phenylxanthine; NSC282736; CBMicro_029762; Cambridge id 5733876; AC1L88FA; Oprea1_619029; Oprea1_215826; 1-Methyl-8-phenyl-3,7-dihydro-purine-2,6-dione; SCHEMBL515920; 1-methyl-8-phenyl-3,9-dihydro-1H-purine-2,6-dione; SCHEMBL13977442; CTK8I0059; DTXSID40314411; MolPort-002-516-863; MolPort-000-816-326; STK169388; ZINC18270697; BDBM50018157; AKOS005409446; NSC-282736; MCULE-2769568078; BIM-0029837.P001; 1-methyl-8-phenyl-3,7-dihydropurine-2,6-dione; 1-methyl-8-phenyl-1H-purine-2,6(3H,9H)-dione
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) 242.23
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H10N4O2
IUPAC Name
1-methyl-8-phenyl-3,7-dihydropurine-2,6-dione
Canonical SMILES
CN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=CC=C3
InChI
InChI=1S/C12H10N4O2/c1-16-11(17)8-10(15-12(16)18)14-9(13-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,14)(H,15,18)
InChIKey
UOOOWRVLSKCKGJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
323342
ChEBI ID
CHEMBL9069
CAS Number
2850-37-5
TTD ID
D0BA7Q
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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]
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [2]
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References

1 Effects of 8-phenyl and 8-cycloalkyl substituents on the activity of mono-, di-, and trisubstituted alkylxanthines with substitution at the 1-, 3-,... J Med Chem. 1989 Jun;32(6):1231-7.
2 Preparation, properties, reactions, and adenosine receptor affinities of sulfophenylxanthine nitrophenyl esters: toward the development of sulfonic... J Med Chem. 2004 Feb 12;47(4):1031-43.