Details of the Drug

General Information of Drug (ID: DMBGUDR)

Drug Name
SAFINGOL
Synonyms Kynac; Kynacyte; SPC-100270; Safingol < Rec INN; L-threo-Dihydrosphingosine; SPC-100271 (HCl); (2S,3S)-2-Aminooctadecane-1,3-diol
Indication
Disease Entry ICD 11 Status REF
Psoriasis vulgaris EA90 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 301.5
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H39NO2
IUPAC Name
(2S,3S)-2-aminooctadecane-1,3-diol
Canonical SMILES
CCCCCCCCCCCCCCC[C@@H]([C@H](CO)N)O
InChI
InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m0/s1
InChIKey
OTKJDMGTUTTYMP-ROUUACIJSA-N
Cross-matching ID
PubChem CID
3058739
CAS Number
15639-50-6
DrugBank ID
DB11924
TTD ID
D07CAQ
INTEDE ID
DR1808

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Protein kinase C (PRKC) TTYVX59 NOUNIPROTAC Inhibitor [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00084812) Safingol and Cisplatin in Treating Patients With Locally Advanced or Metastatic Solid Tumors. U.S. National Institutes of Health.
2 The role of protein kinase C in the synergistic interaction of safingol and irinotecan in colon cancer cells. Int J Oncol. 2009 Dec;35(6):1463-71.
3 Sex differences in rat hepatic cytolethality of the protein kinase C inhibitor safingol: role of biotransformation. Toxicol Appl Pharmacol. 1996 Apr;137(2):173-81.