Details of the Drug

General Information of Drug (ID: DMJB1NI)

Drug Name

8-Phenyl-3,7-dihydro-purine-2,6-dione

Synonyms

8-Phenylxanthine; 2879-14-3; UNII-0S2BVG6C31; CHEMBL285191; 0S2BVG6C31; 1H-Purine-2,6-dione, 3,9-dihydro-8-phenyl-; 1H-Purine-2,6-dione, 3,7-dihydro-8-phenyl-; Xanthine, 8-phenyl-; 8-Phenyl-3,7-dihydro-purine-2,6-dione; SCHEMBL378879; CTK0J1822; DTXSID50485464; BDBM50042214; ZINC13472986; 8-Phenyl-1H-purine-2,6(3H,7H)-dione

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

228.21

Logarithm of the Partition Coefficient (xlogp)

0.9

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C11H8N4O2
IUPAC Name: 8-phenyl-3,7-dihydropurine-2,6-dione
Canonical SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C(=O)NC(=O)N3
InChI: InChI=1S/C11H8N4O2/c16-10-7-9(14-11(17)15-10)13-8(12-7)6-4-2-1-3-5-6/h1-5H,(H3,12,13,14,15,16,17)
InChIKey: ACCCXSZCOGNLFL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 12295530
CAS Number: 2879-14-3
TTD ID: D0L8DZ

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis of paraxanthine analogs (1,7-disubstituted xanthines) and other xanthines unsubstituted at the 3-position: structure-activity relationshi... J Med Chem. 1993 Oct 29;36(22):3341-9.