Details of the Drug

General Information of Drug (ID: DMMYW2L)

• Drug Name: Pyrimidinyl compound 7
• Synonyms: PMID26293650-Compound-42
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 446.5
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C24H27FN8
  IUPAC Name: 5-[2-[[6-[2-(dimethylamino)ethylamino]pyridin-3-yl]amino]pyrimidin-4-yl]-2-(3-fluoropyrrolidin-1-yl)benzonitrile
  Canonical SMILES: CN(C)CCNC1=NC=C(C=C1)NC2=NC=CC(=N2)C3=CC(=C(C=C3)N4CCC(C4)F)C#N
  InChI: InChI=1S/C24H27FN8/c1-32(2)12-10-27-23-6-4-20(15-29-23)30-24-28-9-7-21(31-24)17-3-5-22(18(13-17)14-26)33-11-8-19(25)16-33/h3-7,9,13,15,19H,8,10-12,16H2,1-2H3,(H,27,29)(H,28,30,31)
  InChIKey: NGQHJZXAWIBXQH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 89837438
  TTD ID: D09WTI

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.