Details of the Drug

General Information of Drug (ID: DML2E8S)

• Drug Name: Pyrimidinyl compound 6
• Synonyms: PMID26293650-Compound-41
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 401.4
  Logarithm of the Partition Coefficient (xlogp); 1.2
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C21H19N7O2
  IUPAC Name: N-[5-[[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]pyrimidin-2-yl]amino]pyridin-2-yl]acetamide
  Canonical SMILES: CC(=O)NC1=NC=C(C=C1)NC2=NC=CC(=N2)C3=CC(=C(C=C3)N4CC(C4)O)C#N
  InChI: InChI=1S/C21H19N7O2/c1-13(29)25-20-5-3-16(10-24-20)26-21-23-7-6-18(27-21)14-2-4-19(15(8-14)9-22)28-11-17(30)12-28/h2-8,10,17,30H,11-12H2,1H3,(H,23,26,27)(H,24,25,29)
  InChIKey: ULOABNKVPRZZBK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 66685711
  TTD ID: D0SM9Y

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.