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]
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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
CAS Number: 122314-67-4
TTD ID: D0OS7U

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.