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]
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
ChEBI ID
CHEMBL11348
CAS Number
75922-48-4
TTD ID
D07HKU
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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 [2]
Adenosine A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Antagonist [3]
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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.