TDR Targets

Basic information

Technical information

TDR Targets ID: 301363
Name: disodium [(1S,2S)-1-(octanoylamino)-1-phenylp ropan-2-yl] phosphate
MW: 401.345 | Formula: C17H26NNa2O5P
H donors: 1 H acceptors: 4 LogP: 2.55 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](OP(=O)([O-])[O-])C.[Na+].[Na+]
InChi: 1S/C17H28NO5P.2Na/c1-3-4-5-6-10-13-16(19)18-17(14(2)23-24(20,21)22)15-11-8-7-9-12-15;;/h7-9,11-12,14,17H,3-6,10,13H2,1-2H3,(H,18,19)(H2,20,21,22);;/q;2*+1/p-2/t14-,17+;;/m0../s1
InChiKey: OSNJITGINGKOSX-LKCMVLIGSA-L

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

disodium [(1S,2S)-1-methyl-2-(octanoylamino)-2-phenyl-ethyl] phosphate
disodium [(1S,2S)-1-methyl-2-(1-oxooctylamino)-2-phenylethyl] phosphate
disodium [(1S,2S)-1-(octanoylamino)-1-phenyl-propan-2-yl] phosphate
disodium [(1S,2S)-2-(caprylylamino)-1-methyl-2-phenyl-ethyl] phosphate

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	alpha-glucosidase, putative	0.0093	0.0019	0.1392
Mycobacterium ulcerans	esterase/lipase	0.0288	0.0133	0.5
Loa Loa (eye worm)	ammd protein	0.0288	0.0133	0.0133
Onchocerca volvulus		0.0288	0.0133	0.5
Mycobacterium tuberculosis	Putative acetyl hydrolase MbtJ	0.0288	0.0133	0.5
Trypanosoma cruzi	Alpha/beta hydrolase domain-containing protein	0.0288	0.0133	1
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	1.6994	1	1
Mycobacterium tuberculosis	Probable lipase LipH	0.0288	0.0133	0.5
Leishmania major	ecotin, putative	0.0288	0.0133	1
Echinococcus multilocularis	carboxylesterase 5A	0.0077	0.0009	0.0009
Trichomonas vaginalis	alpha-glucosidase, putative	0.0093	0.0019	0.1392
Mycobacterium tuberculosis	Probable esterase/lipase LipF	0.0288	0.0133	0.5
Brugia malayi	aryl-acylamidase	0.0288	0.0133	1
Mycobacterium ulcerans	esterase LipW	0.0288	0.0133	0.5
Brugia malayi	Carboxylesterase family protein	0.0077	0.0009	0.068
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0093	0.0019	0.1392
Echinococcus multilocularis	hormone sensitive lipase	1.6994	1	1
Trichomonas vaginalis	Esterase, putative	0.0288	0.0133	1
Mycobacterium tuberculosis	Possible esterase LipW	0.0288	0.0133	0.5
Loa Loa (eye worm)	aryl-acylamidase	0.0288	0.0133	0.0133
Mycobacterium leprae	Possible lipase LipU	0.0288	0.0133	0.5
Mycobacterium tuberculosis	Probable acetyl-hydrolase/esterase LipR	0.0288	0.0133	0.5
Mycobacterium tuberculosis	Possible lipase LipU	0.0288	0.0133	0.5
Mycobacterium ulcerans	esterase LipO	0.0288	0.0133	0.5
Echinococcus granulosus	acetylcholinesterase	0.0077	0.0009	0.0009
Echinococcus granulosus	acetylcholinesterase	0.0077	0.0009	0.0009
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0093	0.0019	0.0019
Mycobacterium ulcerans	acetyl hydrolase MbtJ	0.0288	0.0133	0.5
Mycobacterium tuberculosis	Probable esterase LipM	0.0288	0.0133	0.5
Toxoplasma gondii	alpha/beta hydrolase fold domain-containing protein	0.0288	0.0133	1
Mycobacterium tuberculosis	Probable esterase LipC	0.0288	0.0133	0.5
Echinococcus granulosus	neutral alpha glucosidase AB	0.0093	0.0019	0.0019
Echinococcus granulosus	carboxylesterase 5A	0.0077	0.0009	0.0009
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0093	0.0019	0.1392
Trichomonas vaginalis	conserved hypothetical protein	0.0288	0.0133	1
Mycobacterium tuberculosis	Probable carboxylesterase LipQ	0.0288	0.0133	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0093	0.0019	0.1392
Brugia malayi	Carboxylesterase family protein	0.0077	0.0009	0.068
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	1.6994	1	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0093	0.0019	0.1392
Mycobacterium ulcerans	lipase/esterase LipN	0.0288	0.0133	0.5
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0093	0.0019	0.0019
Trypanosoma cruzi	Isoprenylcysteine alpha-carbonyl methylesterase, putative	0.0288	0.0133	1
Mycobacterium ulcerans	esterase LipC	0.0288	0.0133	0.5
Mycobacterium ulcerans	lipase LipU	0.0288	0.0133	0.5
Mycobacterium ulcerans	lipase LipH	0.0288	0.0133	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0288	0.0133	0.0125
Loa Loa (eye worm)	carboxylesterase	0.0077	0.0009	0.0009
Trichomonas vaginalis	Esterase, putative	0.0288	0.0133	1
Loa Loa (eye worm)	hypothetical protein	1.6994	1	1
Mycobacterium tuberculosis	Probable lipase/esterase LipN	0.0288	0.0133	0.5
Trichomonas vaginalis	Esterase, putative	0.0288	0.0133	1
Mycobacterium ulcerans	lipase LipU	0.0288	0.0133	0.5
Trypanosoma brucei	Isoprenylcysteine alpha-carbonyl methylesterase, putative	0.0288	0.0133	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0093	0.0019	0.1392
Mycobacterium tuberculosis	Probable non lipolytic carboxylesterase NlhH	0.0288	0.0133	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0009	0.0009
Mycobacterium tuberculosis	Probable esterase LipO	0.0288	0.0133	0.5
Mycobacterium ulcerans	membrane-bound esterase LipM	0.0288	0.0133	0.5
Mycobacterium ulcerans	lipase LipI	0.0288	0.0133	0.5
Trypanosoma cruzi	Isoprenylcysteine alpha-carbonyl methylesterase, putative	0.0288	0.0133	1
Mycobacterium ulcerans	carboxylesterase LipQ	0.0288	0.0133	0.5
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	1.6994	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0077	0.0009	0.0009
Mycobacterium ulcerans	hypothetical protein	0.0288	0.0133	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0009	0.0009
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0093	0.0019	0.1392
Schistosoma mansoni	alpha glucosidase	0.0093	0.0019	0.001
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0093	0.0019	1
Echinococcus multilocularis	acetylcholinesterase	0.0077	0.0009	0.0009
Trichomonas vaginalis	alpha-glucosidase, putative	0.0093	0.0019	0.1392
Leishmania major	hypothetical protein, conserved	0.0288	0.0133	1
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9D	0.0288	0.0133	1
Toxoplasma gondii	alpha/beta hydrolase fold domain-containing protein	0.0288	0.0133	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0077	0.0009	0.0009
Treponema pallidum	N-acetylphosphinothricin-tripetide-deacetylase	0.0288	0.0133	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 17 %	Tested for the inhibition of umor necrosis factor alpha production after intravenous administration of the compound at the dosage of 30 mg/kg to rat	ChEMBL.	11958991

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

PubChem: 18339771

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 301363