Details of the Drug

General Information of Drug (ID: DMFDERP)

Drug Name
PMID28870136-Compound-52
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 194.19
Topological Polar Surface Area (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
CHEBI:27732
CAS Number
58-08-2
DrugBank ID
DB00201
TTD ID
D0H9IX
ACDINA ID
D00088

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]
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 Clinical pipeline report, company report or official report of Agenus.
7 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
8 Discovery of AB680: A Potent and Selective Inhibitor of CD73. J Med Chem. 2020 Oct 22;63(20):11448-11468.
9 ClinicalTrials.gov (NCT04322006) A Phase I/II Study of TJ004309 for Advanced Solid Tumor. U.S. National Institutes of Health.
10 Clinical pipeline report, company report or official report of Corvus Pharmaceuticals.
11 CD73's Potential as an Immunotherapy Target in Gastrointestinal Cancers. Front Immunol. 2020 Apr 15;11:508.
12 Clinical pipeline report, company report or official report of Surface oncology.