Details of the Drug

General Information of Drug (ID: DMS1YN3)

Drug Name

[1-bromo-(3S)-hydrox-4-(palmitoyloxy)butyl]phosphate

Synonyms

[1-bromo-(3S)-hydrox-4-(palmitoyloxy)butyl]phosphate; GTPL6991; CHEMBL3621354

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

509.4

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

20

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

6

Chemical Identifiers

Formula: C20H39BrNaO6P
IUPAC Name: sodium;[(3S)-1-bromo-4-hexadecanoyloxy-3-hydroxybutyl]-hydroxyphosphinate
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CC(P(=O)(O)[O-])Br)O.[Na+]
InChI: InChI=1S/C20H40BrO6P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)27-17-18(22)16-19(21)28(24,25)26;/h18-19,22H,2-17H2,1H3,(H2,24,25,26);/q;+1/p-1/t18-,19?;/m0./s1
InChIKey: XCUPLWPVEJCIBO-HMEPSURWSA-M

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Lysophosphatidic acid receptor 4 (LPAR4)	TT7ZMY4	LPAR4_HUMAN	Antagonist	[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: 6991).
2	LPA and its analogs-attractive tools for elucidation of LPA biology and drug development. Curr Med Chem. 2008;15(21):2122-31.