Details of the Drug

General Information of Drug (ID: DMSWM9Q)

Drug Name
PMID28870136-Compound-41
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) 0.4
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C8H10N4O2
IUPAC Name
1,3,8-trimethyl-7H-purine-2,6-dione
Canonical SMILES
CC1=NC2=C(N1)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C8H10N4O2/c1-4-9-5-6(10-4)11(2)8(14)12(3)7(5)13/h1-3H3,(H,9,10)
InChIKey
WZBKGWBHAPBSBF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
95030
CAS Number
830-65-9
TTD ID
D0QL7B

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 [1]
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 Ectonucleotidase inhibitors: a patent review (2011-2016).Expert Opin Ther Pat. 2017 Dec;27(12):1291-1304.