Details of the Drug

General Information of Drug (ID: DM2RJYO)

Drug Name
octyl thiophosphatidic acid
Synonyms CHEMBL427017; octyl thiophosphatidic acid; GTPL6995; BDBM50176398; (S)-O-2,3-bis(octyloxy)propyl O,O-dihydrogen phosphorothioate
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) 412.6
Logarithm of the Partition Coefficient (xlogp) 6.8
Rotatable Bond Count (rotbonds) 20
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H41O5PS
IUPAC Name
[(2S)-2,3-dioctoxypropoxy]-dihydroxy-sulfanylidene-lambda5-phosphane
Canonical SMILES
CCCCCCCCOC[C@@H](COP(=S)(O)O)OCCCCCCCC
InChI
InChI=1S/C19H41O5PS/c1-3-5-7-9-11-13-15-22-17-19(18-24-25(20,21)26)23-16-14-12-10-8-6-4-2/h19H,3-18H2,1-2H3,(H2,20,21,26)/t19-/m0/s1
InChIKey
PLCCQSPJUXGEHV-IBGZPJMESA-N
Cross-matching ID
PubChem CID
44407389
ChEBI ID
CHEMBL427017
TTD ID
D0GH9J
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Lysophosphatidic acid receptor 5 (LPAR5) TTABCJ6 LPAR5_HUMAN Agonist [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: 6995).
2 Unique ligand selectivity of the GPR92/LPA5 lysophosphatidate receptor indicates role in human platelet activation. J Biol Chem. 2009 Jun 19;284(25):17304-19.