Details of the Drug

General Information of Drug (ID: DMAPMG2)

• Drug Name: PMID28870136-Compound-37
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 383.5
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C21H29N5O2
  IUPAC Name: 8-benzyl-7-[2-[ethyl(propyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
  Canonical SMILES: CCCN(CC)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3
  InChI: InChI=1S/C21H29N5O2/c1-5-12-25(6-2)13-14-26-17(15-16-10-8-7-9-11-16)22-19-18(26)20(27)24(4)21(28)23(19)3/h7-11H,5-6,12-15H2,1-4H3
  InChIKey: PKUZGRWGAWHGEF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 134222455
  TTD ID: D0X1MK

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.