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]
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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: CHEBI:17712
CAS Number: 69-89-6
DrugBank ID: DB02134
TTD ID: D0M3IN
INTEDE ID: DR1719

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]

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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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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Aldehyde dehydrogenase 1A1 (ALDH1A1)	OTCUWZKB	AL1A1_HUMAN	Gene/Protein Processing	[5]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

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.
5	Development of a high-throughput in vitro assay to identify selective inhibitors for human ALDH1A1. Chem Biol Interact. 2015 Jun 5;234:29-37.