Detailed information for compound 1506868

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1187.31 | Formula: C50H86N6O24S
  • H donors: 15 H acceptors: 16 LogP: -6.06 Rotable bonds: 33
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O)O)O)O[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)OCCCCCC(=O)NCCCCCCNC(=O)CCCC[C@H]2[C@H]3NC(=O)N[C@H]3CS2(=O)=O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
  • InChi: 1S/C50H86N6O24S/c1-23-36(62)40(66)42(68)48(75-23)74-21-29-44(79-47-34(53-25(3)58)39(65)38(64)28(20-57)77-47)45(80-49-43(69)41(67)37(63)24(2)76-49)35(54-26(4)59)46(78-29)73-19-13-7-8-15-31(60)51-17-11-5-6-12-18-52-32(61)16-10-9-14-30-33-27(22-81(30,71)72)55-50(70)56-33/h23-24,27-30,33-49,57,62-69H,5-22H2,1-4H3,(H,51,60)(H,52,61)(H,53,58)(H,54,59)(H2,55,56,70)/t23-,24+,27+,28-,29-,30+,33+,34-,35-,36+,37-,38-,39-,40+,41-,42-,43+,44-,45-,46-,47+,48+,49+/m1/s1
  • InChiKey: PYIIEHUFIQWOHG-RBADSOBHSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Schistosoma mansoni carbonic anhydrase 0.0111 0.1234 1
Schistosoma mansoni carbonic anhydrase-related 0.0111 0.1234 1
Echinococcus granulosus carbonic anhydrase 0.0111 0.1234 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.1234 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0111 0.1234 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0108 0.1201 0.196
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0111 0.1234 1
Leishmania major ATP-dependent phosphofructokinase 0.0108 0.1201 0.9457
Trichomonas vaginalis phosphofructokinase, putative 0.0108 0.1201 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0.0232 0.5
Echinococcus multilocularis 6 phosphofructokinase 0.0108 0.1201 0.1201
Echinococcus granulosus carbonic anhydrase 0.0111 0.1234 1
Brugia malayi Cell division protein ftsZ 0.0143 0.1631 0.97
Echinococcus granulosus carbonic anhydrase II 0.0111 0.1234 1
Brugia malayi phosphofructokinase 0.0108 0.1201 0.7143
Schistosoma mansoni carbonic anhydrase-related 0.0111 0.1234 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.1234 1
Schistosoma mansoni 6-phosphofructokinase 0.0108 0.1201 0.9735
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0111 0.1234 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0111 0.1234 0.7337
Mycobacterium tuberculosis Cell division protein FtsZ 0.0299 0.3537 1
Brugia malayi 6-phosphofructokinase 0.0108 0.1201 0.7143
Loa Loa (eye worm) carbonic anhydrase 3 0.0111 0.1234 1
Mycobacterium ulcerans cell division protein FtsZ 0.0299 0.3537 1
Brugia malayi 6-phosphofructokinase 0.0108 0.1201 0.7143
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0.0232 0.5
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0029 0.0232 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0108 0.1201 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0111 0.1234 0.7337
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0111 0.1234 0.7337
Echinococcus multilocularis carbonic anhydrase 0.0111 0.1234 0.1234
Mycobacterium leprae cell division protein FtsZ 0.0299 0.3537 1
Entamoeba histolytica phosphofructokinase, putative 0.0108 0.1201 1
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.0299 0.3537 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0111 0.1234 0.7337
Loa Loa (eye worm) 6-phosphofructokinase 0.0108 0.1201 0.9735
Leishmania major carbonic anhydrase-like protein 0.0111 0.1234 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0632 0.5122
Loa Loa (eye worm) phosphofructokinase 0.0108 0.1201 0.9735
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0108 0.1201 0.2932
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0111 0.1234 0.7337
Echinococcus multilocularis carbonic anhydrase II 0.0111 0.1234 0.1234
Trichomonas vaginalis phosphofructokinase, putative 0.0108 0.1201 1
Plasmodium falciparum carbonic anhydrase 0.0111 0.1234 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0.0232 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0111 0.1234 0.7337
Echinococcus granulosus carbonic anhydrase 0.0111 0.1234 1
Schistosoma mansoni carbonic anhydrase-related 0.0111 0.1234 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0111 0.1234 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0632 0.5122
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.0632 0.0632
Echinococcus granulosus 6 phosphofructokinase 0.0108 0.1201 0.9735
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0111 0.1234 1
Entamoeba histolytica phosphofructokinase, putative 0.0108 0.1201 1
Brugia malayi Cell division protein ftsZ 0.0148 0.1682 1
Entamoeba histolytica phosphofructokinase, putative 0.0108 0.1201 1
Toxoplasma gondii hypothetical protein 0.0111 0.1234 1
Treponema pallidum cell division protein FtsZ 0.0299 0.3537 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.0632 0.5122
Trichomonas vaginalis phosphofructokinase, putative 0.0108 0.1201 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0111 0.1234 0.7337
Schistosoma mansoni hypothetical protein 0.0111 0.1234 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0111 0.1234 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0108 0.1201 0.9735
Loa Loa (eye worm) hypothetical protein 0.0111 0.1234 1
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.0632 0.3989
Echinococcus multilocularis carbonic anhydrase 0.0111 0.1234 0.1234
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0108 0.1201 0.196
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0.0232 0.5
Echinococcus multilocularis carbonic anhydrase 0.0111 0.1234 0.1234
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0111 0.1234 1
Schistosoma mansoni 6-phosphofructokinase 0.0108 0.1201 0.9735

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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