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
CAS Number: 2850-37-5
TTD ID: D0BA7Q

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.