Detailed information for compound 34904

Basic information

Technical information
  • TDR Targets ID: 34904
  • Name: methyl 5-acetamido-4-acetyloxy-2-(2-nitroimid azol-1-yl)-6-(1,2,3-triacetyloxypropyl)oxane- 2-carboxylate
  • MW: 586.503 | Formula: C23H30N4O14
  • H donors: 1 H acceptors: 9 LogP: -0.66 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)C1(CC(OC(=O)C)C(C(O1)C(C(OC(=O)C)COC(=O)C)OC(=O)C)NC(=O)C)n1ccnc1[N+](=O)[O-]
  • InChi: 1S/C23H30N4O14/c1-11(28)25-18-16(38-13(3)30)9-23(21(33)36-6,26-8-7-24-22(26)27(34)35)41-20(18)19(40-15(5)32)17(39-14(4)31)10-37-12(2)29/h7-8,16-20H,9-10H2,1-6H3,(H,25,28)
  • InChiKey: REMITNZFSXGWPZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 5-acetamido-4-acetoxy-2-(2-nitroimidazol-1-yl)-6-(1,2,3-triacetoxypropyl)tetrahydropyran-2-carboxylate
  • 5-acetamido-4-acetoxy-2-(2-nitro-1-imidazolyl)-6-(1,2,3-triacetoxypropyl)-2-tetrahydropyrancarboxylic acid methyl ester
  • 5-acetamido-4-acetoxy-2-(2-nitroimidazol-1-yl)-6-(1,2,3-triacetoxypropyl)tetrahydropyran-2-carboxylic acid methyl ester

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 purine nucleoside phosphorylase I, putative 0.067 0.2538 0.0628
Loa Loa (eye worm) uridine phosphorylase 0.0568 0.2081 0.2081
Echinococcus granulosus purine nucleoside phosphorylase 0.067 0.2538 0.2538
Echinococcus multilocularis purine nucleoside phosphorylase 0.067 0.2538 0.2538
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0568 0.2081 0.5
Mycobacterium tuberculosis Probable 5'-methylthioadenosine phosphorylase Pnp (MTA phosphorylase) 0.1772 0.7462 0.7411
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.067 0.2538 0.0628
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.234 1 1
Treponema pallidum pfs protein (pfs) 0.2193 0.9342 1
Echinococcus granulosus purine nucleoside phosphorylase 0.067 0.2538 0.2538
Echinococcus multilocularis purine nucleoside phosphorylase 0.067 0.2538 0.2538
Echinococcus multilocularis uridine phosphorylase 1 0.0568 0.2081 0.2081
Leishmania major methylthioadenosine phosphorylase, putative 0.234 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.067 0.2538 0.2538
Schistosoma mansoni methylthioadenosine phosphorylase 0.234 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.067 0.2538 0.2538
Echinococcus granulosus purine nucleoside phosphorylase 0.067 0.2538 0.2538
Echinococcus multilocularis purine nucleoside phosphorylase 0.067 0.2538 0.2538
Echinococcus multilocularis purine nucleoside phosphorylase 0.067 0.2538 0.2538
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.234 1 1
Echinococcus multilocularis methylthioadenosine phosphorylase 0.234 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.2193 0.9342 1
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.067 0.2538 0.0628
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.2193 0.9342 1
Plasmodium falciparum purine nucleoside phosphorylase 0.0568 0.2081 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.067 0.2538 0.0576
Echinococcus granulosus uridine phosphorylase 1 0.0568 0.2081 0.2081
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.2193 0.9342 1
Chlamydia trachomatis AMP nucleosidase 0.0568 0.2081 0.5
Toxoplasma gondii phosphorylase family protein 0.0568 0.2081 0.5
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.234 1 1
Toxoplasma gondii phosphorylase family protein 0.0568 0.2081 0.5
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.067 0.2538 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.234 1 1
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.2193 0.9342 0.9118
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.067 0.2538 0.0576
Toxoplasma gondii Purine nucleoside phosphorylase 0.0568 0.2081 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.067 0.2538 0.2538
Echinococcus granulosus purine nucleoside phosphorylase 0.067 0.2538 0.2538
Echinococcus granulosus purine nucleoside phosphorylase 0.067 0.2538 0.2538
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.067 0.2538 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.067 0.2538 0.2538
Schistosoma mansoni methylthioadenosine phosphorylase 0.234 1 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.234 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.067 0.2538 0.0576
Echinococcus granulosus methylthioadenosine phosphorylase 0.234 1 1
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.2193 0.9342 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.067 0.2538 0.2538

Activities

Activity type Activity value Assay description Source Reference
Partition coefficient (ADMET) = 2.56 Partition coefficient of the compound ChEMBL. 6890579
SER (functional) = 1.2 In vitro radiosensitizing activity against V-79 hypoxic cells was determined in the presence of the sensitizer under nitrogen at a concentration of 0.25 mM ChEMBL. 6890579
SER (functional) = 1.4 In vitro radiosensitizing activity against V-79 hypoxic cells was determined in the presence of the sensitizer under nitrogen at a concentration of 0.5 mM ChEMBL. 6890579
SER (functional) = 1.6 In vitro radiosensitizing activity against V-79 hypoxic cells was determined in the presence of the sensitizer under nitrogen at a concentration of 1.0 mM ChEMBL. 6890579

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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