Details of the Drug

General Information of Drug (ID: DMFDERP)

Drug Name
PMID28870136-Compound-52
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 194.19
Logarithm of the Partition Coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
Absorption Cmax
The maximum plasma concentration (Cmax) of drug is 1.73-28.7 mg/L [1]
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 1.8-4.3 h [1]
Bioavailability
The bioavailability of drug is 80% [1]
Clearance
The clearance of drug is 0.078 L/h/kg [2]
Elimination
About 0.5% to 2% of a caffeine dose is found excreted in urine, as it because it is heavily absorbed in the renal tubules [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 5 hours [3]
Metabolism
The drug is metabolized via the liver [2]
Vd
The volume of distribution (Vd) of drug is 0.8-0.9 L/kg [4]
Chemical Identifiers
Formula
C8H10N4O2
IUPAC Name
1,3,7-trimethylpurine-2,6-dione
Canonical SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKey
RYYVLZVUVIJVGH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2519
ChEBI ID
CHEMBL113
CAS Number
58-08-2
UNII
3G6A5W338E
DrugBank ID
DB00201
TTD ID
D0H9IX
ACDINA ID
D00088
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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
Ecto-5'-nucleotidase (CD73) TTK0O6Y 5NTD_HUMAN Inhibitor [5]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
(E3-independent) E2 ubiquitin-conjugating enzyme OTHGS2VA UBE2O_HUMAN Post-Translational Modifications [6]
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1 (PLCB1) OT9HYT7A PLCB1_HUMAN Post-Translational Modifications [6]
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3 (PLCB3) OT0OMDEM PLCB3_HUMAN Post-Translational Modifications [6]
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-3 (PLCD3) OTB22A4J PLCD3_HUMAN Post-Translational Modifications [6]
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (PLCG1) OTSBQR6D PLCG1_HUMAN Post-Translational Modifications [6]
116 kDa U5 small nuclear ribonucleoprotein component (EFTUD2) OT3X7QG2 U5S1_HUMAN Post-Translational Modifications [6]
14-3-3 protein beta/alpha OTGBS3RF 1433B_HUMAN Post-Translational Modifications [6]
14-3-3 protein epsilon OT3WQXNA 1433E_HUMAN Gene/Protein Processing [7]
14-3-3 protein gamma OTYQTMPI 1433G_HUMAN Gene/Protein Processing [7]
14-3-3 protein zeta/delta OT2TKG9P 1433Z_HUMAN Post-Translational Modifications [6]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Ecto-5'-nucleotidase (CD73) DTT NT5E 9.56E-01 0.33 0.37
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pharmacology of topiramate: a review. Epilepsia. 2000;41 Suppl 1:S61-5.
2 Tarning J, Bergqvist Y, Day NP, Bergquist J, Arvidsson B, White NJ, Ashton M, Lindegardh N: Characterization of human urinary metabolites of the antimalarial piperaquine. Drug Metab Dispos. 2006 Dec;34(12):2011-9. doi: 10.1124/dmd.106.011494. Epub 2006 Sep 6.
3 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
4 Caffeine citrate injection FDA label
5 Ectonucleotidase inhibitors: a patent review (2011-2016).Expert Opin Ther Pat. 2017 Dec;27(12):1291-1304.
6 Quantitative phosphoproteomics reveal cellular responses from caffeine, coumarin and quercetin in treated HepG2 cells. Toxicol Appl Pharmacol. 2022 Aug 15;449:116110. doi: 10.1016/j.taap.2022.116110. Epub 2022 Jun 7.
7 Comparative proteomics reveals concordant and discordant biochemical effects of caffeine versus epigallocatechin-3-gallate in human endothelial cells. Toxicol Appl Pharmacol. 2019 Sep 1;378:114621. doi: 10.1016/j.taap.2019.114621. Epub 2019 Jun 10.