Details of the Drug

General Information of Drug (ID: DMFNU9D)

• Drug Name: PMID28870136-Compound-61
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 358.4
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C22H22N4O
  IUPAC Name: 2-(2,2-dimethylpropyl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one
  Canonical SMILES: CC(C)(C)CN1C(=O)C=CC(=N1)C2=C3C=CC=CN3N=C2C4=CC=CC=C4
  InChI: InChI=1S/C22H22N4O/c1-22(2,3)15-26-19(27)13-12-17(23-26)20-18-11-7-8-14-25(18)24-21(20)16-9-5-4-6-10-16/h4-14H,15H2,1-3H3
  InChIKey: XGZUBYNARGEPRB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 134222456
  TTD ID: D04GYR

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 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

References

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