Details of the Drug

General Information of Drug (ID: DM2WQ1E)

Drug Name

1-METHYLXANTHINE

Synonyms

1-Methylxanthine; 6136-37-4; 1-Methyl-3,7-dihydro-purine-2,6-dione; 1-Methyl-1H-purine-2,6(3H,7H)-dione; Methylxanthine; Xanthine, 1-methyl-; UNII-7EE8WCA32U; 2,6-Dihydroxy-1-methylpurine; CCRIS 5816; 1-methyl-7H-xanthine; EINECS 228-108-5; 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-; 7EE8WCA32U; CHEMBL1250; 2,6 Dihydroxy-1-methylpurine; CHEBI:68444; 3,7-Dihydro-1-methyl-1H-purine-2,6-dione; MVOYJPOZRLFTCP-UHFFFAOYSA-N; 1-methyl-3,7-dihydropurine-2,6-dione; 1-methyl-3,9-dihydropurine-2,6-dione

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)

166.14

Logarithm of the Partition Coefficient (xlogp)

-0.3

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C6H6N4O2
IUPAC Name: 1-methyl-3,7-dihydropurine-2,6-dione
Canonical SMILES: CN1C(=O)C2=C(NC1=O)N=CN2
InChI: InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 80220
ChEBI ID: CHEBI:68444
CAS Number: 6136-37-4
TTD ID: D0F1AS

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	[1]

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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	[2]
Xanthine dehydrogenase/oxidase	OTT40HOD	XDH_HUMAN	Regulation of Drug Effects	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Benzo[1,2-c:5,4-c']dipyrazoles: non-xanthine adenosine antagonists. J Med Chem. 1988 Oct;31(10):2034-9.
2	Inhibition of human CYP1A2 activity in vitro by methylxanthines: potent competitive inhibition by 8-phenyltheophylline. Xenobiotica. 2001 Mar;31(3):135-51.
3	Simultaneous action of the flavonoid quercetin on cytochrome P450 (CYP) 1A2, CYP2A6, N-acetyltransferase and xanthine oxidase activity in healthy volunteers. Clin Exp Pharmacol Physiol. 2009 Aug;36(8):828-33.