Details of the Drug

General Information of Drug (ID: DML83KW)

• Drug Name: Aminopyrimidine derivative 8
• Synonyms: PMID26293650-Compound-45
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 530.6
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C29H34N6O4
  IUPAC Name: 5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methoxy-2-(oxan-4-yloxy)benzonitrile
  Canonical SMILES: COC1=CC(=CC(=C1OC2CCOCC2)C#N)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCN(CC5)CCO
  InChI: InChI=1S/C29H34N6O4/c1-37-27-19-21(18-22(20-30)28(27)39-25-7-16-38-17-8-25)26-6-9-31-29(33-26)32-23-2-4-24(5-3-23)35-12-10-34(11-13-35)14-15-36/h2-6,9,18-19,25,36H,7-8,10-17H2,1H3,(H,31,32,33)
  InChIKey: XDKGLOMIIQBBCB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 67114730
  TTD ID: D0SA6L

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.