Details of the Drug

General Information of Drug (ID: DM4JM50)

Drug Name

DEPX

Synonyms

1,3-Diethyl-8-phenylxanthine; 75922-48-4; UNII-2KCV39GKGL; 2KCV39GKGL; 1,3-Dithyl-8-phenylxanthine; CHEMBL11348; 1,3-diethyl-8-phenyl-7H-purine-2,6-dione; 1H-Purine-2,6-dione,1,3-diethyl-3,9-dihydro-8-phenyl-; Lopac-A-003; AC1Q6LCB; AC1L1B8H; Lopac0_000125; GTPL445; 8-Phenyl-1,3-diethylxanthine; SCHEMBL1321894; AC1Q312F; 1,3-Diethyl-8-phenyl-3,7-dihydro-purine-2,6-dione; BDBM81971; CTK5E2202; CAS_1328; ZINC9229229; NSC_1328; PDSP2_000975; PDSP1_000991; PDSP2_000324; PDSP2_000321; PDSP1_000326; PDSP1_000323; AKOS027378654; 1,3-diethyl-8-phenylxanthine; DPX

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)

284.31

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H16N4O2
IUPAC Name: 1,3-diethyl-8-phenyl-7H-purine-2,6-dione
Canonical SMILES: CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)C3=CC=CC=C3
InChI: InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
InChIKey: LVSWNSHUTPWCNF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1328
CAS Number: 75922-48-4
TTD ID: D07HKU

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	[2]
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Antagonist	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 445).
2	125I-labeled 8-phenylxanthine derivatives: antagonist radioligands for adenosine A1 receptors. J Med Chem. 1988 Apr;31(4):745-51.
3	Characterization of human A(2B) adenosine receptors: radioligand binding, western blotting, and coupling to G(q) in human embryonic kidney 293 cells and HMC-1 mast cells. Mol Pharmacol. 1999 Oct;56(4):705-13.