Detailed information for compound 588626

Basic information

Technical information
  • TDR Targets ID: 588626
  • Name: 5-[acetyl-[4-[N-acetyl-3,5-bis(2,3-dihydroxyp ropylcarbamoyl)-2,4,6-triiodo-anilino]-2,3-di hydroxy-butyl]amino]-N1,N3-bis(2,3-dihydroxyp ropyl)-2,4,6-triiodo-benzene-1,3-dicarboxamid e
  • MW: 1580.21 | Formula: C36H46I6N6O16
  • H donors: 14 H acceptors: 16 LogP: -3.1 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 4
  • SMILES: OCC(CNC(=O)c1c(I)c(N(C(=O)C)CC(C(CN(c2c(I)c(C(=O)NCC(CO)O)c(c(c2I)C(=O)NCC(CO)O)I)C(=O)C)O)O)c(c(c1I)C(=O)NCC(CO)O)I)O
  • InChi: 1S/C36H46I6N6O16/c1-13(53)47(31-27(39)21(33(61)43-3-15(55)9-49)25(37)22(28(31)40)34(62)44-4-16(56)10-50)7-19(59)20(60)8-48(14(2)54)32-29(41)23(35(63)45-5-17(57)11-51)26(38)24(30(32)42)36(64)46-6-18(58)12-52/h15-20,49-52,55-60H,3-12H2,1-2H3,(H,43,61)(H,44,62)(H,45,63)(H,46,64)
  • InChiKey: XRSOBLNKWMHJOB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-[acetyl-[4-[N-acetyl-3,5-bis[(2,3-dihydroxypropylamino)-oxomethyl]-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
  • 5-[[4-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-phenyl]-ethanoyl-amino]-2,3-dihydroxy-butyl]-ethanoyl-amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-benzene-1,3-dicarboxamide
  • 5-[acetyl-[4-[N-acetyl-3,5-bis(glycerylcarbamoyl)-2,4,6-triiodo-anilino]-2,3-dihydroxy-butyl]amino]-N,N'-diglyceryl-2,4,6-triiodo-isophthalamide
  • 5-[acetyl-[4-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
  • compound 2-5410-4A
  • 5-[acetyl-[4-[acetyl-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]amino]-2,3-dihydroxybutyl]amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
  • 5-[acetyl-[4-[acetyl-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-phenyl]amino]-2,3-dihydroxy-butyl]amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-benzene-1,3-dicarboxamide
  • 5-[acetyl-[4-[acetyl-[3,5-bis[(2,3-dihydroxypropylamino)-oxomethyl]-2,4,6-triiodophenyl]amino]-2,3-dihydroxybutyl]amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
  • 5-[acetyl-[4-[acetyl-[3,5-bis(glycerylcarbamoyl)-2,4,6-triiodo-phenyl]amino]-2,3-dihydroxy-butyl]amino]-N,N'-diglyceryl-2,4,6-triiodo-isophthalamide
  • 5-[[4-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-phenyl]-ethanoyl-amino]-2,3-dihydroxy-butyl]-ethanoyl-amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-benzene-1,3-dicarboxamide
  • 92339-08-7
  • 1,3-Benzenedicarboxamide, 5,5'-((2,3-dihydroxy-1,4-butanediyl)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-

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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0445 0.0422
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0038 0.0307 0.5
Echinococcus granulosus tar DNA binding protein 0.0061 0.0614 0.307
Echinococcus multilocularis geminin 0.0164 0.1946 0.1927
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0614 0.307
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0445 0.219
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0038 0.0307 0.5
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0038 0.0307 0.1474
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0038 0.0307 0.5
Echinococcus granulosus intermediate filament protein 0.0026 0.0157 0.0694
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0467 0.7607
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.0614 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0581 0.2899
Loa Loa (eye worm) RNA binding protein 0.0061 0.0614 1
Echinococcus multilocularis musashi 0.0026 0.0157 0.0134
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0445 0.7245
Loa Loa (eye worm) hypothetical protein 0.0038 0.0307 0.5002
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0467 0.7607
Plasmodium falciparum enoyl-acyl carrier reductase 0.0557 0.7032 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0557 0.7032 1
Echinococcus granulosus lamin dm0 0.0026 0.0157 0.0694
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0038 0.0307 0.5
Schistosoma mansoni dihydropteridine reductase 0.0038 0.0307 0.1474
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0445 0.0422
Trypanosoma brucei pteridine reductase 1 0.0038 0.0307 0.5
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0038 0.0307 0.5002
Schistosoma mansoni hypothetical protein 0.0164 0.1946 1
Brugia malayi TAR-binding protein 0.0061 0.0614 1
Loa Loa (eye worm) TAR-binding protein 0.0061 0.0614 1
Echinococcus multilocularis lamin 0.0026 0.0157 0.0134
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0581 0.2899
Schistosoma mansoni hypothetical protein 0.0034 0.0262 0.1239
Trypanosoma brucei oxidoreductase-like protein 0.0038 0.0307 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0581 0.2899
Schistosoma mansoni lamin 0.0026 0.0157 0.0694
Schistosoma mansoni hypothetical protein 0.0164 0.1946 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0024 0.0387
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0581 0.0407
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0157 0.2561
Loa Loa (eye worm) retinol dehydrogenase 12 0.0038 0.0307 0.5002
Schistosoma mansoni intermediate filament proteins 0.0026 0.0157 0.0694
Schistosoma mansoni lamin 0.0026 0.0157 0.0694
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0445 0.7245
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0038 0.0307 0.5002
Loa Loa (eye worm) hypothetical protein 0.005 0.0467 0.7607
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0445 0.219
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0581 0.0407
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0557 0.7032 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0024 0.0387
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0581 1
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.0614 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0024 0.0387
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0557 0.7032 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0157 0.2561
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0445 0.219
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0262 0.4265
Loa Loa (eye worm) oxidoreductase 0.0038 0.0307 0.5002
Loa Loa (eye worm) hypothetical protein 0.0026 0.0157 0.2561
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0581 0.0407
Echinococcus granulosus lamin 0.0026 0.0157 0.0694
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0557 0.7032 1
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0038 0.0307 0.0284
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0557 0.7032 1
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0038 0.0307 0.1474
Trichomonas vaginalis hypothetical protein 0.0557 0.7032 0.5
Echinococcus multilocularis tar DNA binding protein 0.0061 0.0614 0.0592
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0581 0.0559
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0557 0.7032 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0614 0.307
Onchocerca volvulus 0.0038 0.0307 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0038 0.0307 0.5
Onchocerca volvulus 0.0038 0.0307 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0614 0.307
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0557 0.7032 1
Brugia malayi RNA binding protein 0.0061 0.0614 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0445 0.219
Loa Loa (eye worm) hypothetical protein 0.0034 0.0262 0.4265
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0038 0.0307 0.5002
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0157 0.2561
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0581 0.0407
Loa Loa (eye worm) hypothetical protein 0.0026 0.0151 0.246
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0445 0.219
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0614 0.307
Loa Loa (eye worm) hypothetical protein 0.0016 0.0024 0.0387
Echinococcus multilocularis lamin dm0 0.0026 0.0157 0.0134
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0467 0.7607
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0614 0.307
Brugia malayi intermediate filament protein 0.0026 0.0157 0.2561
Echinococcus granulosus geminin 0.0164 0.1946 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0581 0.0407

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.