Details of the Drug

General Information of Drug (ID: DM0QY1V)

Drug Name

dioctanoylglycerol pyrophosphate

Synonyms

DGPP 8:0

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): 3

Molecular Weight (mw)

504.4

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

22

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C19H38O11P2
IUPAC Name: [(2R)-3-[hydroxy(phosphonooxy)phosphoryl]oxy-2-octanoyloxypropyl] octanoate
Canonical SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC
InChI: InChI=1S/C19H38O11P2/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24)/t17-/m1/s1
InChIKey: MBDSUZSCJLRKPC-QGZVFWFLSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
G protein coupled receptor 87 (GPR87)	TTO897C	GPR87_HUMAN	Antagonist	[2]
Lysophosphatidate-3 receptor (LPAR3)	TTE2YJR	LPAR3_HUMAN	Antagonist	[3]
Lysophosphatidic acid receptor 1 (LPAR1)	TTQ6S1K	LPAR1_HUMAN	Antagonist	[3]
P2Y purinoceptor 10 (P2RY10)	TTMFOU6	P2Y10_HUMAN	Antagonist	[4]

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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: 2916).
2	The orphan GPCR GPR87 was deorphanized and shown to be a lysophosphatidic acid receptor. Biochem Biophys Res Commun. 2007 Nov 23;363(3):861-6.
3	Short-chain phosphatidates are subtype-selective antagonists of lysophosphatidic acid receptors. Mol Pharmacol. 2001 Oct;60(4):776-84.
4	Identification of the orphan GPCR, P2Y(10) receptor as the sphingosine-1-phosphate and lysophosphatidic acid receptor. Biochem Biophys Res Commun. 2008 Jul 11;371(4):707-12.