Details of the Drug

General Information of Drug (ID: DMFBOQ7)

Drug Name
Xanthine
Synonyms
xanthine; 69-89-6; 2,6-Dihydroxypurine; Xanthin; 2,6-dioxopurine; Pseudoxanthine; Isoxanthine; 1H-Purine-2,6(3H,7H)-dione; Xanthic oxide; 1H-Purine-2,6-diol; 9H-Purine-2,6-diol; Purine-2,6-diol; 3,7-Dihydro-1H-purine-2,6-dione; 2,6(1,3)-Purinedion; 1H-Purine-2,6-dione, 3,7-dihydro-; 3,7-dihydropurine-2,6-dione; USAF CB-17; XAN; Purine-2(3H),6(1H)-dione; 2,6-Dioxo-1,2,3,6-tetrahydropurine; 3,9-dihydro-1H-purine-2,6-dione; 9H-Purine-2,6-(1H,3H)-dione; 1H-Purine-2,6-dione, 3,9-dihydro-; Purine-2,6-(1H,3H)-dione; 9H-xanthine
Indication
Disease Entry ICD 11 Status REF
Apnea MD11.0 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 152.11
Logarithm of the Partition Coefficient (xlogp) -0.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C5H4N4O2
IUPAC Name
3,7-dihydropurine-2,6-dione
Canonical SMILES
C1=NC2=C(N1)C(=O)NC(=O)N2
InChI
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKey
LRFVTYWOQMYALW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1188
ChEBI ID
CHEMBL1424
CAS Number
69-89-6
UNII
1AVZ07U9S7
DrugBank ID
DB02134
TTD ID
D0M3IN
INTEDE ID
DR1719
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Antagonist [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 1A2 (CYP1A2) DEJGDUW CP1A2_HUMAN Substrate [3]
Xanthine dehydrogenase/oxidase (XDH) DECG04O XDH_HUMAN Substrate [4]
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Molecular Expression Atlas of This Drug

The Studied Disease Apnea
ICD Disease Classification MD11.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cytochrome P450 1A2 (CYP1A2) DME CYP1A2 9.96E-01 -7.53E-02 -5.68E-01
Xanthine dehydrogenase/oxidase (XDH) DME XDH 6.46E-01 3.12E-02 1.74E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 4557).
2 Role of adenosine in asthma. Drug Dev Res. 1996;39:333-6.
3 Rapid determination of five probe drugs and their metabolites in human plasma and urine by liquid chromatography/tandem mass spectrometry: application to cytochrome P450 phenotyping studies. Rapid Commun Mass Spectrom. 2004;18(23):2921-33.
4 Molecular characterization and taurine regulation of two novel CDOs (CDO1 and CDO2) from Carassius auratus. Comp Biochem Physiol B Biochem Mol Biol. 2019 Sep;235:54-61.