Details of the Drug

General Information of Drug (ID: DM67XSL)

• Drug Name: PMID28870136-Compound-38
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 304.39
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C16H24N4O2
  IUPAC Name: 8-cyclopentyl-1,3-dipropyl-7H-purine-2,6-dione
  Canonical SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3
  InChI: InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
  InChIKey: FFBDFADSZUINTG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1329
  ChEBI ID: CHEBI:73282
  CAS Number: 102146-07-6
  DrugBank ID: DB12946
  TTD ID: D02DLG

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.