Details of the Drug

General Information of Drug (ID: DMRNBP3)

• Drug Name: PMID27539678-Compound-3
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 421.6
  Logarithm of the Partition Coefficient (xlogp); 5.9
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C27H39N3O
  IUPAC Name: 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-yl]piperazin-1-yl]butan-1-ol
  Canonical SMILES: CC1(CCC(C2=C1C=CC(=C2)C3=NC(=CC=C3)N4CCN(CC4)CCCCO)(C)C)C
  InChI: InChI=1S/C27H39N3O/c1-26(2)12-13-27(3,4)23-20-21(10-11-22(23)26)24-8-7-9-25(28-24)30-17-15-29(16-18-30)14-5-6-19-31/h7-11,20,31H,5-6,12-19H2,1-4H3
  InChIKey: NSOIVUTZXMNIJX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 53250556
  TTD ID: D0A9KH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sphingosine kinase (SphK)	TT3M2WO	NOUNIPROTAC	Inhibitor	[1]

References

• [1] Sphingosine kinase inhibitors: a review of patent literature (2006-2015).Expert Opin Ther Pat. 2016 Dec;26(12):1409-1416.