Details of the Drug

General Information of Drug (ID: DM7ZIMS)

Drug Name
sphingosylphosphorylcholine
Synonyms sphingosyl phosphorylcholine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 464.6
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 21
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H49N2O5P
IUPAC Name
[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Canonical SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)N)O
InChI
InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/b18-17+/t22-,23+/m0/s1
InChIKey
JLVSPVFPBBFMBE-HXSWCURESA-N
Cross-matching ID
PubChem CID
9847290
ChEBI ID
CHEMBL1481114
CAS Number
1670-26-4
TTD ID
D0J4NQ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
G-protein coupled receptor 12 (GPR12) TT3IPW2 GPR12_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4032).
2 Role of the G-protein-coupled receptor GPR12 as high-affinity receptor for sphingosylphosphorylcholine and its expression and function in brain development. J Neurosci. 2003 Feb 1;23(3):907-14.