Details of the Drug

General Information of Drug (ID: DMSYOHD)

Drug Name
NN-dimethyl-D-erythrosphingosine
Synonyms
N,N-DMS; UNII-L9QRA71834; C20H41NO2; L9QRA71834; 122314-67-4; 4-Octadecene-1,3-diol, 2-(dimethylamino)-, (S-(R*,S*-(E)))-; AC1O5P5P; GTPL2454; CHEMBL447685; ZINC43706449; 1710AH; LS-172527; N,N-Dimethylsphingosine, > =98.0% (TLC); (E,2R,3S)-2-dimethylaminooctadec-4-ene-1,3-diol; (E,2R,3S)-2-(dimethylamino)octadec-4-ene-1,3-diol; (2R,3S,E)-2-(dimethylamino)octadec-4-ene-1,3-diol; (e,2r,3s)-2-(dimethylamino)-octadec-4-ene-1,3-diol
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): 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,2R,3S)-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+/m1/s1
InChIKey
YRXOQXUDKDCXME-QWKHPXNBSA-N
Cross-matching ID
PubChem CID
6438166
ChEBI ID
CHEMBL447685
CAS Number
122314-67-4
TTD ID
D0OS7U
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Long transient receptor potential channel 3 (TRPM3) TTO3TD8 TRPM3_HUMAN Activator [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: 2454).
2 Activation of the melastatin-related cation channel TRPM3 by D-erythro-sphingosine [corrected]. Mol Pharmacol. 2005 Mar;67(3):798-805.