Details of the Drug

General Information of Drug (ID: DMHWUEV)

• Drug Name: PMID27539678-Compound-8
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 383.5
  Logarithm of the Partition Coefficient (xlogp); 0.9
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C20H34NO4P
  IUPAC Name: [(E,3S)-3-amino-3-(hydroxymethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid
  Canonical SMILES: CCCCCCCCC1=CC=C(C=C1)CC[C@@](CO)(/C=C/P(=O)(O)O)N
  InChI: InChI=1S/C20H34NO4P/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-14-20(21,17-22)15-16-26(23,24)25/h9-12,15-16,22H,2-8,13-14,17,21H2,1H3,(H2,23,24,25)/b16-15+/t20-/m0/s1
  InChIKey: YWQUROWPKWKDNA-APHAIJBRSA-N
• Cross-matching ID:
  PubChem CID: 42611957
  TTD ID: D0IH3T

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.