Detailed information for compound 301160

Basic information

Technical information
  • TDR Targets ID: 301160
  • Name: disodium [(1R,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-YHOFXEKLSA-L  


Substructure search Similarity search

Network

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Synonyms

  • disodium [(1S,2R)-1-methyl-2-(octanoylamino)-2-phenyl-ethyl] phosphate
  • disodium [(1S,2R)-1-methyl-2-(1-oxooctylamino)-2-phenylethyl] phosphate
  • disodium [(1R,2S)-1-(octanoylamino)-1-phenyl-propan-2-yl] phosphate
  • disodium [(1S,2R)-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
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 4.5 mg kg-1 Tested for the inhibition of Tumor necrosis factor alpha production after intravenous administration of the compound 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

Bibliographic References

1 literature reference was collected for this gene.

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