Details of the Drug

General Information of Drug (ID: DME7K64)

Drug Name

2-O-methyl-PAF C-18

Synonyms

2-O-methyl-platelet-activating factor C-18; 2-methyl-C18-PAF; 2-methyloctadecyl PAF

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)

565.8

Logarithm of the Partition Coefficient (xlogp)

8

Rotatable Bond Count (rotbonds)

28

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C29H60NO7P
IUPAC Name: [2-acetyloxy-3-(2-methyloctadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
Canonical SMILES: CCCCCCCCCCCCCCCCC(C)COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
InChI: InChI=1S/C29H60NO7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(2)24-34-25-29(37-28(3)31)26-36-38(32,33)35-23-22-30(4,5)6/h27,29H,7-26H2,1-6H3
InChIKey: CIVAIADZNGBFHP-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Platelet-activating factor receptor (PTAFR)	TTQL5VC	PTAFR_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

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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
Platelet-activating factor receptor (PTAFR)	DTT	PTAFR	3.53E-02	0.33	2.12

Molecular Expression Atlas (MEA)

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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: 1830).
2	A radioreceptor binding assay for platelet-activating factor (PAF) using membranes from CHO cells expressing human PAF receptor. J Immunol Methods. 1995 Oct 26;186(2):225-31.