Details of the Drug | DrugMAP

General Information of Drug (ID: DM58KHY)

Drug Name	dihydrosphingosine-1-phosphate
Synonyms	sphinganine-phosphate; dihydroS1P
Drug Type	Small molecular drug
Structure
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 CHEBI:16893 CAS Number 19794-97-9 TTD ID D02UUO

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Prostaglandin G/H synthase 2 (PTGS2)	OT75U9M4	PGH2_HUMAN	Gene/Protein Processing	[3]
Sphingosine-1-phosphate transporter SPNS2 (SPNS2)	OTPODAPU	SPNS2_HUMAN	Regulation of Drug Effects	[4]

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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	Prostacyclin induction by high-density lipoprotein (HDL) in vascular smooth muscle cells depends on sphingosine 1-phosphate receptors: effect of simvastatin. Thromb Haemost. 2008 Jul;100(1):119-26.
4	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.