Detailed information for compound 589438

Basic information

Technical information
  • TDR Targets ID: 589438
  • Name: [1-[[(2R)-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-a cetamido-2,5-dihydroxy-6-(hydroxymethyl)tetra hydropyran-4-yl]oxypropanoylamino]propanoyl]a mino]-5-amino-5-oxo-pentanoyl]oxymethyl]-2-he xadecanoyloxy-ethyl] hexadecanoate
  • MW: 1043.37 | Formula: C54H98N4O15
  • H donors: 7 H acceptors: 10 LogP: 11.1 Rotable bonds: 51
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)[C@H](NC(=O)[C@@H](NC(=O)C(O[C@@H]1[C@@H](NC(=O)C)[C@@H](O)O[C@@H]([C@H]1O)CO)C)C)CCC(=O)N
  • InChi: 1S/C54H98N4O15/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(62)69-37-42(72-47(63)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)38-70-53(67)43(34-35-45(55)61)58-51(65)39(3)56-52(66)40(4)71-50-48(57-41(5)60)54(68)73-44(36-59)49(50)64/h39-40,42-44,48-50,54,59,64,68H,6-38H2,1-5H3,(H2,55,61)(H,56,66)(H,57,60)(H,58,65)/t39-,40?,42?,43+,44+,48+,49+,50+,54-/m0/s1
  • InChiKey: QWBADGLTIJHEGX-IUNAUVRHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • hexadecanoic acid [1-[[(2R)-2-[[(2S)-2-[[2-[[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-4-tetrahydropyranyl]oxy]-1-oxopropyl]amino]-1-oxopropyl]amino]-5-amino-1,5-dioxopentoxy]methyl]-2-(1-oxohexadecoxy)ethyl] ester
  • [1-[(2R)-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-azanyl-5-oxo-pentanoyl]oxy-3-hexadecanoyloxy-propan-2-yl] hexadecanoate
  • palmitic acid [1-[[(2R)-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-keto-pentanoyl]oxymethyl]-2-hexadecanoyloxy-ethyl] ester
  • [1-[(2R)-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]oxy-3-hexadecanoyloxypropan-2-yl] hexadecanoate
  • 1-(N-acetylmuramyl-alanyl-isoglutaminyl)-2,3-dipalmitoyl-sn-glycerol
  • [1-[(2R)-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxo-pentanoyl]oxy-3-hexadecanoyloxy-propan-2-yl] hexadecanoate
  • 95238-29-2
  • Muramyl dipeptide-glyceryldipalmitate
  • D-alpha-Glutamine, N2-(N-(N-acetylmuramoyl)-L-alanyl)-, (+)-
  • Mdp-gdp

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
Toxoplasma gondii EGF family domain-containing protein 0.0026 0.0729 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0 0.5
Schistosoma mansoni notch 0.0026 0.0729 0.0729
Brugia malayi Animal haem peroxidase family protein 0.012 1 1
Schistosoma mansoni hypothetical protein 0.0026 0.0729 0.0729
Brugia malayi EGF-like domain containing protein 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Echinococcus multilocularis peroxidasin 0.012 1 1
Brugia malayi EGF-like domain containing protein 0.0026 0.0729 0.0729
Echinococcus multilocularis neural cadherin 0.0026 0.0729 0.0729
Brugia malayi Blistered cuticle protein 3 0.012 1 1
Loa Loa (eye worm) animal heme peroxidase 0.012 1 1
Loa Loa (eye worm) animal heme peroxidase 0.012 1 1
Onchocerca volvulus 0.012 1 1
Schistosoma mansoni hypothetical protein 0.0026 0.0729 0.0729
Brugia malayi Delta serrate ligand family protein 0.0026 0.0729 0.0729
Echinococcus granulosus neurogenic locus notch protein 4 0.0026 0.0729 0.0729
Echinococcus granulosus protein jagged 1 0.0026 0.0729 0.0729
Echinococcus granulosus protein jagged 1 0.0026 0.0729 0.0729
Brugia malayi EGF-like domain containing protein 0.0026 0.0729 0.0729
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0 0.5
Onchocerca volvulus 0.012 1 1
Echinococcus granulosus slit 2 protein 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Echinococcus granulosus delta-like protein 1 0.0026 0.0729 0.0729
Giardia lamblia High cysteine protein 0.0026 0.0729 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0 0.5
Echinococcus multilocularis protein jagged 1 0.0026 0.0729 0.0729
Schistosoma mansoni notch 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Schistosoma mansoni septate junction protein 0.0026 0.0729 0.0729
Brugia malayi Muscle positioning protein 4 0.0026 0.0729 0.0729
Brugia malayi notch-like transmembrane receptor 0.0026 0.0729 0.0729
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Loa Loa (eye worm) animal heme peroxidase 0.012 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0026 0.0729 0.0729
Echinococcus granulosus protein jagged 2 0.0026 0.0729 0.0729
Echinococcus multilocularis fat cadherin tumor suppressor 0.0026 0.0729 0.0729
Schistosoma mansoni cell polarity protein 0.0026 0.0729 0.0729
Brugia malayi Animal haem peroxidase family protein 0.012 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0 0.5
Onchocerca volvulus Peroxidase homolog 0.012 1 1
Echinococcus granulosus neural cadherin 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0 0.5
Echinococcus multilocularis protein jagged 2 0.0026 0.0729 0.0729
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0 0.5
Schistosoma mansoni laminin gamma-3 chain 0.0026 0.0729 0.0729
Loa Loa (eye worm) blistered cuticle protein 3 0.012 1 1
Schistosoma mansoni notch 0.0026 0.0729 0.0729
Onchocerca volvulus Dual oxidase homolog 0.012 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Brugia malayi GCC2 and GCC3 family protein 0.0026 0.0729 0.0729
Schistosoma mansoni notch 0.0026 0.0729 0.0729
Schistosoma mansoni hypothetical protein 0.0026 0.0729 0.0729
Echinococcus multilocularis fibropellin Ia 0.0026 0.0729 0.0729
Schistosoma mansoni hypothetical protein 0.0026 0.0729 0.0729
Echinococcus granulosus notch 0.0026 0.0729 0.0729
Brugia malayi Animal haem peroxidase family protein 0.012 1 1
Schistosoma mansoni hypothetical protein 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Echinococcus granulosus neurogenic locus notch protein 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Echinococcus multilocularis notch 0.0026 0.0729 0.0729
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0 0.5
Loa Loa (eye worm) notch protein 0.0026 0.0729 0.0729
Brugia malayi EGF-like domain containing protein 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Onchocerca volvulus Peroxidasin homolog 0.012 1 1
Echinococcus multilocularis neurogenic locus protein delta 0.0026 0.0729 0.0729
Brugia malayi Animal haem peroxidase family protein 0.012 1 1
Brugia malayi Cadherin domain containing protein 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0 0.5
Echinococcus multilocularis protein jagged 1 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Brugia malayi EGF-like domain containing protein 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Onchocerca volvulus 0.012 1 1
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Onchocerca volvulus Peroxidasin homolog 0.012 1 1
Schistosoma mansoni hypothetical protein 0.0026 0.0729 0.0729
Loa Loa (eye worm) animal heme peroxidase 0.012 1 1
Brugia malayi EGF-like domain containing protein 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Schistosoma mansoni peroxidasin 0.012 1 1
Onchocerca volvulus Peroxidase homolog 0.012 1 1
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Trichomonas vaginalis ap endonuclease, putative 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Schistosoma mansoni notch 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Echinococcus granulosus fibropellin Ia 0.0026 0.0729 0.0729
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0 0.5
Brugia malayi Cadherin domain containing protein 0.0026 0.0729 0.0729
Echinococcus multilocularis neurogenic locus protein delta 0.0026 0.0729 0.0729
Loa Loa (eye worm) Notch2 0.0026 0.0729 0.0729
Onchocerca volvulus Chorion peroxidase homolog 0.012 1 1
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Brugia malayi Animal haem peroxidase family protein 0.012 1 1
Schistosoma mansoni peroxidasin 0.012 1 1
Echinococcus granulosus peroxidasin 0.012 1 1
Schistosoma mansoni hypothetical protein 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Echinococcus multilocularis neurogenic locus notch protein 0.0026 0.0729 0.0729
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0 0.5
Echinococcus granulosus protein jagged 2 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Echinococcus multilocularis slit 2 protein 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Brugia malayi EGF-like domain containing protein 0.0026 0.0729 0.0729
Brugia malayi Calcium binding EGF domain containing protein 0.0026 0.0729 0.0729
Echinococcus granulosus neurogenic locus notch protein 0.0026 0.0729 0.0729
Schistosoma mansoni slit 0.0026 0.0729 0.0729
Brugia malayi Peroxidasin 0.012 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0026 0.0729 0.0729
Trichomonas vaginalis ap endonuclease, putative 0.0018 0 0.5
Schistosoma mansoni notch 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Echinococcus multilocularis neurogenic locus notch protein 4 0.0026 0.0729 0.0729
Echinococcus granulosus neurogenic locus protein delta 0.0026 0.0729 0.0729
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Echinococcus multilocularis neurogenic locus notch protein 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.012 1 1

Activities

No activities found for this compound.

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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