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
UNII
OWA98U788S
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.