Details of the Drug

General Information of Drug (ID: DMVRJEL)

Drug Name
T13
Synonyms GTPL6984; [(3R,4S)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl]oxy-sulfidophosphinic acid
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 500.6
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 19
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 7
Chemical Identifiers
Formula
C23H42NaO6PS
IUPAC Name
sodium;[(3R,4S)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl]oxy-sulfidophosphinic acid
Canonical SMILES
CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H]1COCC[C@@H]1OP(=O)(O)[S-].[Na+]
InChI
InChI=1S/C23H43O6PS.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(24)28-22-20-27-19-18-21(22)29-30(25,26)31;/h9-10,21-22H,2-8,11-20H2,1H3,(H2,25,26,31);/q;+1/p-1/b10-9-;/t21-,22+;/m0./s1
InChIKey
DFEVXZSENXLXQQ-LYOQJJATSA-M
Cross-matching ID
PubChem CID
73755252
TTD ID
D0Z6DG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Lysophosphatidate-3 receptor (LPAR3) TTE2YJR LPAR3_HUMAN Agonist [2]
Lysophosphatidic acid receptor 1 (LPAR1) TTQ6S1K LPAR1_HUMAN Agonist [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Lysophosphatidic acid receptor 1 (LPAR1) DTT LPAR1 6.48E-01 -0.04 -0.24
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 6984).
2 LPA and its analogs-attractive tools for elucidation of LPA biology and drug development. Curr Med Chem. 2008;15(21):2122-31.
3 Pharmacological tools for lysophospholipid GPCRs: development of agonists and antagonists for LPA and S1P receptors. Acta Pharmacol Sin. 2010 Sep;31(9):1213-22.