Details of the Drug

General Information of Drug (ID: DMFGUCY)

Drug Name

8-PHENYL THEOPHYLLINE

Synonyms

8-Phenyltheophylline; 1,3-Dimethyl-8-phenylxanthine; 961-45-5; Theophylline, 8-phenyl-; UNII-E6M543P3BL; NSC 14127; CHEMBL62350; E6M543P3BL; MFCD00005582; 1,3-dimethyl-8-phenyl-3,7-dihydro-1H-purine-2,6-dione; 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione; 1H-Purine-2,6-dione, 2,3,6,7-tetrahydro-1,3-dimethyl-8-phenyl-; AC1L1CIX; Lopac-P-2278; Oprea1_390706; Lopac0_000917; MLS000069624; SCHEMBL516432; 8-PT; 8-Phenyl-1,3-dimethylxanthine; 1,3-dimethyl-8-phenyl-1H-purine-2,6(3H,7H)-dione; BDBM82015; DTXSID90242119; MolPort-002-605-303

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)

256.26

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H12N4O2
IUPAC Name: 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione
Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3
InChI: InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
InChIKey: PJFMAVHETLRJHJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1922
CAS Number: 961-45-5
TTD ID: D0V8MD

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	[1]
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Inhibitor	[2]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[3]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cytochrome P450 1A2 (CYP1A2)	OTLLBX48	CP1A2_HUMAN	Gene/Protein Processing	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	1H-imidazo[4,5-c]quinolin-4-amines: novel non-xanthine adenosine antagonists. J Med Chem. 1991 Mar;34(3):1202-6.
2	2-Alkynyl-8-aryl-9-methyladenines as novel adenosine receptor antagonists: their synthesis and structure-activity relationships toward hepatic gluc... J Med Chem. 2001 Jan 18;44(2):170-9.
3	Adenosine receptors: targets for future drugs. J Med Chem. 1982 Mar;25(3):197-207.
4	Inhibition of human CYP1A2 activity in vitro by methylxanthines: potent competitive inhibition by 8-phenyltheophylline. Xenobiotica. 2001 Mar;31(3):135-51.