Details of the Drug

General Information of Drug (ID: DMYKHQ8)

• Drug Name: Pyrimidinyl compound 1
• Synonyms: PMID26293650-Compound-36
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 384.4
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C22H20N6O
  IUPAC Name: 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide
  Canonical SMILES: C1CCN(C1)C2=C(C=C(C=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)C(=O)N)C#N
  InChI: InChI=1S/C22H20N6O/c23-14-17-12-15(6-7-20(17)28-10-1-2-11-28)19-8-9-25-22(27-19)26-18-5-3-4-16(13-18)21(24)29/h3-9,12-13H,1-2,10-11H2,(H2,24,29)(H,25,26,27)
  InChIKey: KPMCSBDURLKXIY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 56646025
  TTD ID: D0D2LC

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.