Details of the Drug

General Information of Drug (ID: DM39QU8)

Drug Name
PMID28870136-Compound-60
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 344.4
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H16N4O2
IUPAC Name
2-(2-oxopropyl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one
Canonical SMILES
CC(=O)CN1C(=O)C=CC(=N1)C2=C3C=CC=CN3N=C2C4=CC=CC=C4
InChI
InChI=1S/C20H16N4O2/c1-14(25)13-24-18(26)11-10-16(21-24)19-17-9-5-6-12-23(17)22-20(19)15-7-3-2-4-8-15/h2-12H,13H2,1H3
InChIKey
QATXIDMQXCGKIY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11110698
TTD ID
D0MA9U
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 [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.