Details of the Drug

General Information of Drug (ID: DM58KHY)

Drug Name
dihydrosphingosine-1-phosphate
Synonyms sphinganine-phosphate; dihydroS1P
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 381.5
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H40NO5P
IUPAC Name
[(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate
Canonical SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O
InChI
InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1
InChIKey
YHEDRJPUIRMZMP-ZWKOTPCHSA-N
Cross-matching ID
PubChem CID
644260
ChEBI ID
CHEMBL16893
CAS Number
19794-97-9
TTD ID
D02UUO
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
G-protein coupled receptor 63 (GPR63) TT2D5VM GPR63_HUMAN Agonist [1]
Sphingosine-1-phosphate receptor 4 (S1PR4) TTZ8C5Q S1PR4_HUMAN Agonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Sphingosine-1-phosphate transporter SPNS2 (SPNS2) OTPODAPU SPNS2_HUMAN Regulation of Drug Effects [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Sphingosine 1-phosphate and dioleoylphosphatidic acid are low affinity agonists for the orphan receptor GPR63. Cell Signal. 2003 Apr;15(4):435-46.
2 Phytosphingosine 1-phosphate: a high affinity ligand for the S1P(4)/Edg-6 receptor. Biochem Biophys Res Commun. 2002 Sep 27;297(3):600-6.
3 Downregulation of the S1P Transporter Spinster Homology Protein 2 (Spns2) Exerts an Anti-Fibrotic and Anti-Inflammatory Effect in Human Renal Proximal Tubular Epithelial Cells. Int J Mol Sci. 2018 May 17;19(5):1498. doi: 10.3390/ijms19051498.