Detailed information for compound 578535

Basic information

Technical information
  • TDR Targets ID: 578535
  • Name: (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2R,3R)-2-[(2S,3 R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydr oxymethyl)tetrahydropyran-2-yl]oxy-1-[(1R)-1- acetamido-2-oxo-ethyl]-3,4-dihydroxy-butoxy]p ropanoyl]amino]propanoyl]amino]-5-amino-5-oxo -pentanoic acid
  • MW: 695.67 | Formula: C27H45N5O16
  • H donors: 11 H acceptors: 13 LogP: -6.16 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)O)C)C)NC(=O)C
  • InChi: 1S/C27H45N5O16/c1-10(25(44)32-14(24(28)43)5-6-18(39)40)29-26(45)11(2)46-22(15(7-33)30-12(3)36)23(16(38)8-34)48-27-19(31-13(4)37)21(42)20(41)17(9-35)47-27/h7,10-11,14-17,19-23,27,34-35,38,41-42H,5-6,8-9H2,1-4H3,(H2,28,43)(H,29,45)(H,30,36)(H,31,37)(H,32,44)(H,39,40)/t10-,11+,14+,15-,16+,17+,19+,20+,21+,22+,23+,27-/m0/s1
  • InChiKey: JPBBNLWRCVBGJS-KCAUTNRHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2R,3R)-2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1-[(1R)-1-acetamido-2-oxoethyl]-3,4-dihydroxybutoxy]-1-oxopropyl]amino]-1-oxopropyl]amino]-5-amino-5-oxopentanoic acid
  • (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxo-hexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-5-azanyl-5-oxo-pentanoic acid
  • (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2R,3R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1-[(1R)-1-acetamido-2-keto-ethyl]-3,4-dihydroxy-butoxy]propanoyl]amino]propanoyl]amino]-5-amino-5-keto-valeric acid
  • (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
  • N-acetyl-beta-glucosaminyl-N-acetylmuramyl-alanylisoglutamine
  • (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxo-hexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoic acid
  • 70280-03-4
  • D-alpha-Glutamine, N2-(N-(N-acetyl-4-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)muramoyl)-L-alanyl)-
  • Glcnac-amaig
  • N-Acetyl-beta-D-glucosaminyl-N-acetylmuramyl-L-alanyl-D-isoglutamine
  • N-Acetyl-beta-glucosaminyl-N-acetylmuramyl dipeptide
  • N-Acetyl-beta-glucosaminyl-N-acmu-ala-iso-gln
  • N-Acetylglucosaminyl (beta1-4) acetylmuramyl-L-alanyl-D-isoglutamine
  • N-Acetylglucosaminyl (beta1-4)-muramyl dipeptide
  • N-Acetylglucosaminyl-mdp
  • Acetylglucosaminyl-amaig
  • D-alpha-Glutamine, N2-(N-(2-(acetylamino)-4-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-2-deoxymuramoyl)-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
Toxoplasma gondii exonuclease III APE 0.0019 0.2667 0.2966
Echinococcus granulosus lamin dm0 0.003 0.4654 0.9947
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.2667 0.5681
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.4393 0.9433
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.2667 0.5651
Echinococcus multilocularis lamin 0.003 0.4654 0.9947
Echinococcus multilocularis lamin dm0 0.003 0.4654 0.9947
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0939 0.1926
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 0.1969
Loa Loa (eye worm) hypothetical protein 0.0014 0.1835 0.3873
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0004 0.0053 0.0199
Loa Loa (eye worm) hypothetical protein 0.003 0.4654 1
Brugia malayi CXXC zinc finger family protein 0.0029 0.4393 0.9433
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 0.1969
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.2667 1
Trichomonas vaginalis type II inositol 5-phosphatase, putative 0.0004 0.0053 0.0199
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 0.1969
Loa Loa (eye worm) intermediate filament protein 0.003 0.4654 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 0.1969
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.2667 0.5
Trichomonas vaginalis sphingomyelinase C 2 precursor, putative 0.0004 0.0053 0.0199
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.2667 1
Schistosoma mansoni cpg binding protein 0.003 0.4678 0.465
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0004 0.0053 0.0199
Loa Loa (eye worm) hypothetical protein 0.0015 0.1931 0.4082
Onchocerca volvulus 0.003 0.4654 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0939 0.1916
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0004 0.0053 0.0199
Schistosoma mansoni intermediate filament proteins 0.003 0.4654 0.4625
Schistosoma mansoni lamin 0.003 0.4654 0.4625
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.8867 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.2667 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.2667 0.5681
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.092 0.1883
Onchocerca volvulus 0.003 0.4654 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.2667 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.2667 0.5651
Trichomonas vaginalis Phospholipase C precursor, putative 0.0004 0.0053 0.0199
Echinococcus multilocularis musashi 0.003 0.4654 0.9947
Schistosoma mansoni cpg binding protein 0.003 0.4678 0.465
Trichomonas vaginalis type IV inositol 5-phosphatase, putative 0.0004 0.0053 0.0199
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0634 0.1257
Trichomonas vaginalis skeletal muscle/kidney enriched inositol 5-phosphatase, putative 0.0004 0.0053 0.0199
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.1931 0.4061
Echinococcus granulosus intermediate filament protein 0.003 0.4654 0.9947
Onchocerca volvulus 0.0029 0.4393 0.9433
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0634 0.1257
Schistosoma mansoni ap endonuclease 0.0019 0.2667 0.2628
Loa Loa (eye worm) hypothetical protein 0.0014 0.1835 0.3873
Loa Loa (eye worm) hypothetical protein 0.003 0.4558 0.9791
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.2667 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0004 0.0109 0.0056
Brugia malayi cytoplasmic intermediate filament protein 0.0016 0.2211 0.469
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 0.1969
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 0.1969
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.2667 1
Trichomonas vaginalis ocrl type II inositol 5-phosphatase, putative 0.0004 0.0053 0.0199
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.4654 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.2667 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.1931 0.4061
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 0.1969
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0634 0.0584
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.2667 0.5
Trichomonas vaginalis helicase, putative 0.0007 0.0525 0.1969
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.2667 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0525 0.1969
Schistosoma mansoni cpg binding protein 0.0029 0.4393 0.4363
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 0.1969
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.2667 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0525 0.1969
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0634 0.1257
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 0.1969
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.4654 1
Brugia malayi intermediate filament protein 0.003 0.4654 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 0.1969
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 0.1969
Schistosoma mansoni lamin 0.003 0.4654 0.4625
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.2211 0.469
Echinococcus granulosus cpg binding protein 0.003 0.4678 1
Echinococcus multilocularis cpg binding protein 0.003 0.4678 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.2667 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 0.1969
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 0.1969
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0525 0.1969
Echinococcus granulosus lamin 0.003 0.4654 0.9947
Schistosoma mansoni ap endonuclease 0.0019 0.2667 0.2628
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.2667 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0939 0.1916
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0525 0.1969
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.2667 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0634 0.1257

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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