Details of the Drug

General Information of Drug (ID: DMO1FTI)

Drug Name
Sphingosine
Synonyms
sphingosine; D-erythro-Sphingosine; 123-78-4; 4-Sphingenine; D-Sphingosine; Sphing-4-enine; cerebroside; trans-D-erythro-2-Amino-4-octadecene-1,3-diol; Sphingenine; (4E)-Sphingenine; 4-trans-Sphingenine; (2S,3R,4E)-2-Amino-4-octadecene-1,3-diol; Sphingoid; D-erythro-Sphingosine (synthetic); UNII-NGZ37HRE42; D-erythro-C18-Sphingosine; (E)-2-Amino-4-octadecan-1,3-diol; (2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol; trans-4-Sphingenine; CCRIS 6899; NGZ37HRE42; (2S,3R)-2-aminooctadec-4-ene-1,3-diol
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 299.5
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H37NO2
IUPAC Name
(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol
Canonical SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
InChI
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
InChIKey
WWUZIQQURGPMPG-KRWOKUGFSA-N
Cross-matching ID
PubChem CID
5280335
ChEBI ID
CHEMBL16393
CAS Number
123-78-4
UNII
NGZ37HRE42
DrugBank ID
DB03203
TTD ID
D0L0YG
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cholinephosphate cytidylyltransferase (PCYT1B) TTUAIKM PCY1B_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Sphingosine inhibits the activity of rat liver CTP:phosphocholine cytidylyltransferase. J Biol Chem. 1990 Jul 15;265(20):11746-50.