Detailed information for compound 584752

Basic information

Technical information
  • TDR Targets ID: 584752
  • Name: (2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)- 3-[(2-docosyl-3-hydroxy-hexacosanoyl)amino]-2 ,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran -4-yl]oxypropanoylamino]propanoyl]amino]-5-ox o-pentanoic acid
  • MW: 1153.7 | Formula: C65H124N4O12
  • H donors: 9 H acceptors: 10 LogP: 19.98 Rotable bonds: 60
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H]([C@@H]1OC(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N)C)C)O)CO)CCCCCCCCCCCCCCCCCCCCCC)O
  • InChi: 1S/C65H124N4O12/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-55(71)53(46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)63(76)69-58-60(59(73)56(50-70)81-65(58)79)80-52(4)62(75)67-51(3)61(74)68-54(64(77)78)48-49-57(66)72/h51-56,58-60,65,70-71,73,79H,5-50H2,1-4H3,(H2,66,72)(H,67,75)(H,68,74)(H,69,76)(H,77,78)/t51-,52?,53?,54+,55?,56+,58+,59+,60+,65-/m0/s1
  • InChiKey: BGKQFDBPGUSNRD-IMFIRNKVSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2R)-5-amino-2-[[(2S)-2-[[2-[[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxy-1-oxohexacosyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)-4-tetrahydropyranyl]oxy]-1-oxopropyl]amino]-1-oxopropyl]amino]-5-oxopentanoic acid
  • (2R)-5-azanyl-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxy-hexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxo-pentanoic acid
  • (2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-behenyl-3-hydroxy-hexacosanoyl)amino]-2,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxypropanoylamino]propanoyl]amino]-5-keto-valeric acid
  • (2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxyhexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid
  • 6-O-(3-hydroxy-2-docosylhexacosanoyl)muramyl dipeptide
  • (2R)-5-amino-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-[(2-docosyl-3-hydroxy-hexacosanoyl)amino]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxo-pentanoic acid
  • 81649-55-0
  • 6-O-(3-Hydroxy-2-docosylhexacosanoyl)-N-acetylmuramyl-L-alanyl-D-isoglutamine
  • BH48-Mdp
  • D-alpha-Glutamine, N2-(N-(N-(2-docosyl-3-hydroxy-1-oxohexacosyl)muramyl)-L-alanyl)-

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
Leishmania major phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0134 0.0354 0.5
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0134 0.0354 0.5
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 3 0.0134 0.0354 0.0354
Entamoeba histolytica hypothetical membrane-spanning protein 0.0134 0.0354 0.5
Schistosoma mansoni spingomyelin synthetase-related 0.0134 0.0354 1
Trichomonas vaginalis hypothetical protein 0.0134 0.0354 0.5
Trypanosoma brucei inositol phosphorylceramide synthase 0.0134 0.0354 0.5
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0134 0.0354 0.0354
Trichomonas vaginalis conserved hypothetical protein 0.0134 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0134 0.0354 0.0354
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0134 0.0354 0.5
Plasmodium vivax sphingomyelin synthase 1, putative 0.0134 0.0354 0.5
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.0134 0.0354 0.0354
Entamoeba histolytica hypothetical protein 0.0134 0.0354 0.5
Brugia malayi Sphingomyelin synthase-related 1 0.0134 0.0354 0.0354
Toxoplasma gondii hypothetical protein 0.0134 0.0354 0.5
Plasmodium vivax sphingomyelin synthase 2, putative 0.0134 0.0354 0.5
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0134 0.0354 0.5
Entamoeba histolytica hypothetical protein 0.0134 0.0354 0.5
Trypanosoma brucei ceramide phosphorylethanolamine synthase 0.0134 0.0354 0.5
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0134 0.0354 0.5
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0134 0.0354 0.5
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0134 0.0354 0.5
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0134 0.0354 0.5
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0134 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0.0354 0.0354
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0134 0.0354 0.5
Echinococcus granulosus sphingomyelin synthase protein 1 0.0134 0.0354 1
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0134 0.0354 0.5
Entamoeba histolytica hypothetical protein 0.0134 0.0354 0.5
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0134 0.0354 0.0354
Plasmodium falciparum sphingomyelin synthase 2, putative 0.0134 0.0354 0.5
Echinococcus multilocularis sphingomyelin synthase protein 1 0.0134 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.0354 0.0354
Entamoeba histolytica hypothetical protein 0.0134 0.0354 0.5
Loa Loa (eye worm) hypothetical protein 0.2561 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.0354 0.0354
Entamoeba histolytica hypothetical protein 0.0134 0.0354 0.5

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

No literature references available for this target.

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