Details of the Drug

General Information of Drug (ID: DMWGV8N)

Drug Name
PMID28870136-Compound-43
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 254.24
Logarithm of the Partition Coefficient (xlogp) -1.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 2 (range 1.8 - 2.1) hours [1]
Metabolism
The drug is metabolized via the hepatic []
Chemical Identifiers
Formula
C10H14N4O4
IUPAC Name
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O
InChI
InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
InChIKey
KSCFJBIXMNOVSH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3182
ChEBI ID
CHEBI:4728
CAS Number
479-18-5
DrugBank ID
DB00651
TTD ID
D0C7ON
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD 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 [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.