Details of the Drug

General Information of Drug (ID: DMN9OS1)

Drug Name
2-oleoyl-LPA
Synonyms 2-acyl-1LPA; 2Acyl-LPA
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) 436.5
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 21
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C21H41O7P
IUPAC Name
(1-hydroxy-3-phosphonooxypropan-2-yl) (Z)-octadec-9-enoate
Canonical SMILES
CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CO)COP(=O)(O)O
InChI
InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)28-20(18-22)19-27-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-
InChIKey
ZOOLJLSXNRZLDH-KTKRTIGZSA-N
Cross-matching ID
PubChem CID
56947016
TTD ID
D0R2VH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Kynurenic acid receptor (GPR35) TT254XD GPR35_HUMAN Agonist [2]
Lysophosphatidate-3 receptor (LPAR3) TTE2YJR LPAR3_HUMAN Agonist [3]
Lysophosphatidic acid receptor 1 (LPAR1) TTQ6S1K LPAR1_HUMAN Agonist [3]
Lysophosphatidic acid receptor 2 (LPAR2) TTB7Y8I LPAR2_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: 2936).
2 GPR35 is a novel lysophosphatidic acid receptor. Biochem Biophys Res Commun. 2010 Apr 30;395(2):232-7.
3 Lysophosphatidic acid (LPA) receptors of the EDG family are differentially activated by LPA species. Structure-activity relationship of cloned LPA receptors. FEBS Lett. 2000 Jul 28;478(1-2):159-65.