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]
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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

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]

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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.