Details of the Drug

General Information of Drug (ID: DMYWBRX)

Drug Name
PMID28870136-Compound-47
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) 0.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
Absorption
The drug is rapidly absorbed from the digestive tract []
Half-life
The concentration or amount of drug in body reduced by one-half in 1.9 hours [1]
Chemical Identifiers
Formula
C8H10N4O2
IUPAC Name
3-propyl-7H-purine-2,6-dione
Canonical SMILES
CCCN1C2=C(C(=O)NC1=O)NC=N2
InChI
InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)
InChIKey
SIQPXVQCUCHWDI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1676
ChEBI ID
CHEBI:126237
CAS Number
41078-02-8
DrugBank ID
DB00824
TTD ID
D0FK2Q

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 [2]
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 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
2 Ectonucleotidase inhibitors: a patent review (2011-2016).Expert Opin Ther Pat. 2017 Dec;27(12):1291-1304.