Details of the Drug

General Information of Drug (ID: DM2TF64)

• Drug Name: Aminopyrimidine derivative 10
• Synonyms: PMID26293650-Compound-47
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 530.6
  Logarithm of the Partition Coefficient (xlogp); 3.3
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C29H34N6O4
  IUPAC Name: 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide
  Canonical SMILES: CN(C)CCN(C)C(=O)C1=C(C=C(C=C1)NC2=NC=CC(=N2)C3=CC(=C(C=C3)OC4CCOCC4)C#N)OC
  InChI: InChI=1S/C29H34N6O4/c1-34(2)13-14-35(3)28(36)24-7-6-22(18-27(24)37-4)32-29-31-12-9-25(33-29)20-5-8-26(21(17-20)19-30)39-23-10-15-38-16-11-23/h5-9,12,17-18,23H,10-11,13-16H2,1-4H3,(H,31,32,33)
  InChIKey: XAXIBPFXBWPLTP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 67114635
  TTD ID: D09JVJ

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.