Details of the Drug

General Information of Drug (ID: DM53O9Y)

• Drug Name: Pyrimidinyl compound 4
• Synonyms: PMID26293650-Compound-39
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 396.4
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C23H20N6O
  IUPAC Name: 5-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
  Canonical SMILES: C1CCN(C1)C2=C(C=C(C=C2)C3=NC(=NC=C3)NC4=CC5=C(C=C4)NC(=O)C5)C#N
  InChI: InChI=1S/C23H20N6O/c24-14-17-11-15(3-6-21(17)29-9-1-2-10-29)20-7-8-25-23(28-20)26-18-4-5-19-16(12-18)13-22(30)27-19/h3-8,11-12H,1-2,9-10,13H2,(H,27,30)(H,25,26,28)
  InChIKey: DHPSFJYFPJRCTN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 56646218
  TTD ID: D09FGW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
NF-kappa-B-activating kinase (TBK1)	TTH5TC2	TBK1_HUMAN	Inhibitor	[1]

References

• [1] TBK1 inhibitors: a review of patent literature (2011 - 2014).Expert Opin Ther Pat. 2015;25(12):1385-96.