Details of the Drug

General Information of Drug (ID: DMJ8BAS)

• Drug Name: PMID27539678-Compound-4
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 379.6
  Logarithm of the Partition Coefficient (xlogp); 4.8
  Rotatable Bond Count (rotbonds); 15
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C22H41N3O2
  IUPAC Name: 1-carbamimidoyl-N-[10-(cyclohexylmethoxy)decyl]cyclopropane-1-carboxamide
  Canonical SMILES: C1CCC(CC1)COCCCCCCCCCCNC(=O)C2(CC2)C(=N)N
  InChI: InChI=1S/C22H41N3O2/c23-20(24)22(14-15-22)21(26)25-16-10-5-3-1-2-4-6-11-17-27-18-19-12-8-7-9-13-19/h19H,1-18H2,(H3,23,24)(H,25,26)
  InChIKey: DCHHZPQOGYUREG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 50916701
  TTD ID: D0AR5O

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.