Detailed information for compound 590047

Basic information

Technical information
  • TDR Targets ID: 590047
  • Name: 2-[4-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hyd roxy-3-phosphonooxy-tetrahydrofuran-2-yl]meth oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl ]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]pr opanoylamino]ethylsulfanyl]-4-oxo-butanoyl]be nzoic acid
  • MW: 971.713 | Formula: C32H44N7O20P3S
  • H donors: 10 H acceptors: 18 LogP: -4.87 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C(NCCSC(=O)CCC(=O)c1ccccc1C(=O)O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
  • InChi: 1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)
  • InChiKey: KVAQAPQXOXTRAE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethylthio]-1,4-dioxobutyl]benzoic acid
  • 2-[4-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxo-butanoyl]benzoic acid
  • 2-[4-[2-[3-[[4-[[(5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylthio]-4-keto-butanoyl]benzoic acid
  • 2-[4-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoyl]benzoic acid
  • 4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester
  • 2-[4-[2-[[3-[[4-[[[5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethylthio]-1,4-dioxobutyl]benzoic acid
  • 2-[4-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylthio]-4-keto-butanoyl]benzoic acid
  • 97226-61-4
  • Cpo-coa ester
  • 4-(2'-Carboxyphenyl)-4-oxobutyryl-coa ester
  • Coenzyme A, 4-(2'-carboxyphenyl)-4-oxobutyrate-

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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1481 0.1481
Echinococcus granulosus tar DNA binding protein 0.0126 0.4625 0.4625
Toxoplasma gondii exonuclease III APE 0.0019 0 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0126 0.4625 0.4625
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.1407 0.1407
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1481 0.1481
Loa Loa (eye worm) hypothetical protein 0.0036 0.0761 0.0761
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0251 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4625 1
Echinococcus granulosus survival motor neuron protein 1 0.0251 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1481 0.1481
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Schistosoma mansoni survival motor neuron protein 0.0051 0.1407 0.3042
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4625 1
Loa Loa (eye worm) RNA binding protein 0.0126 0.4625 0.4625
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0126 0.4625 0.4625
Echinococcus multilocularis survival motor neuron protein 1 0.0251 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0126 0.4625 0.4625
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4625 1
Brugia malayi TAR-binding protein 0.0126 0.4625 0.4625
Schistosoma mansoni hypothetical protein 0.0036 0.0761 0.1645
Schistosoma mansoni hypothetical protein 0.0051 0.1407 0.3042
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0761 0.0761
Brugia malayi RNA binding protein 0.0126 0.4625 0.4625
Onchocerca volvulus 0.0051 0.1407 0.5
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4625 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.1481 0.1481
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4625 1
Loa Loa (eye worm) TAR-binding protein 0.0126 0.4625 0.4625

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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