Details of the Drug

General Information of Drug (ID: DM4GLZU)

Drug Name

alpha-fluoromethylenephosphonate

Synonyms

alpha-fluoromethylenephosphonate; GTPL2915; CHEMBL190717; [(3S)-1-fluoro-3-methoxy-4-[(9E)-octadec-9-enoyloxy]butyl]phosphonic acid

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)

466.6

Logarithm of the Partition Coefficient (xlogp)

6.6

Rotatable Bond Count (rotbonds)

22

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C23H44FO6P
IUPAC Name: [(3S)-1-fluoro-3-methoxy-4-[(E)-octadec-9-enoyl]oxybutyl]phosphonic acid
Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CC(F)P(=O)(O)O)OC
InChI: InChI=1S/C23H44FO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)30-20-21(29-2)19-22(24)31(26,27)28/h10-11,21-22H,3-9,12-20H2,1-2H3,(H2,26,27,28)/b11-10+/t21-,22?/m0/s1
InChIKey: KGVHPTQYUKZZPY-VXECIVMWSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Lysophosphatidate-3 receptor (LPAR3)	TTE2YJR	LPAR3_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: 2915).
2	Structure-activity relationships of fluorinated lysophosphatidic acid analogues. J Med Chem. 2005 May 5;48(9):3319-27.