Details of the Drug

General Information of Drug (ID: DM1OKN0)

Drug Name
DIMETHYLSPINGOSINE
Synonyms
N,N-Dimethylsphing-4-enine; D-erythro-N,N-dimethylsphingosine; N,N-Dimethylspingosine; CHEMBL322333; CHEBI:78759; D-erythro-Sphingosine, N,N-Dimethyl-; N,N-Dimethylsphingenine; N,N-dimethyl-erythro-sphingosine; N,N-Dimethyl-D-erythrosphingenine; N-dimethylsphingosine; AC1NQZUP; C13914; N,N-Dimethyl-4-sphingenine; BSPBio_001420; N,N-Dimethylsphingosine, oil; SCHEMBL121927; SCHEMBL5493697; BML3-C12; Dimethyl Sphingosine (d18:1)
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 327.5
Logarithm of the Partition Coefficient (xlogp) 6.3
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H41NO2
IUPAC Name
(E,2S,3R)-2-(dimethylamino)octadec-4-ene-1,3-diol
Canonical SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N(C)C)O
InChI
InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1
InChIKey
YRXOQXUDKDCXME-YIVRLKKSSA-N
Cross-matching ID
PubChem CID
5282309
ChEBI ID
CHEBI:78759
CAS Number
119567-63-4
TTD ID
D0M9DT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sphingosine kinase 2 (SPHK2) TTCN0M9 SPHK2_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Sphingosine kinase 1 (SPHK1) OTWYPBVD SPHK1_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and evaluation of sphingosine analogues as inhibitors of sphingosine kinases. J Med Chem. 2009 Jun 25;52(12):3618-26.
2 Pharmacologic manipulation of sphingosine kinase in retinal endothelial cells: implications for angiogenic ocular diseases. Invest Ophthalmol Vis Sci. 2006 Nov;47(11):5022-31. doi: 10.1167/iovs.05-1236.