Detailed information for compound 562896

Basic information

Technical information
  • TDR Targets ID: 562896
  • Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R, 3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R ,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetr ahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]o xy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hyd roxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran -2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9 -yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofur an-3-yl] hydrogen phosphate
  • MW: 1254.86 | Formula: C40H49N20O22P3
  • H donors: 13 H acceptors: 24 LogP: -10.13 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)n1cnc2c1ncnc2N)O)O)n1cnc2c1ncnc2N)O)O)n1cnc2c1ncnc2N
  • InChi: 1S/C40H49N20O22P3/c41-29-17-33(49-5-45-29)57(9-53-17)37-22(63)21(62)14(77-37)2-73-83(67,68)81-27-16(79-39(24(27)65)59-11-55-19-31(43)47-7-51-35(19)59)4-75-85(71,72)82-28-15(78-40(25(28)66)60-12-56-20-32(44)48-8-52-36(20)60)3-74-84(69,70)80-26-13(1-61)76-38(23(26)64)58-10-54-18-30(42)46-6-50-34(18)58/h5-16,21-28,37-40,61-66H,1-4H2,(H,67,68)(H,69,70)(H,71,72)(H2,41,45,49)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,37-,38-,39-,40-/m1/s1
  • InChiKey: FBZOCUXKRQGNFK-HKIDEBSPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-tetrahydrofuranyl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-3-tetrahydrofuranyl] hydrogen phosphate
  • [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-oxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
  • [(2R,3S,4R,5R)-5-adenin-9-yl-3-[[(2R,3S,4R,5R)-5-adenin-9-yl-3-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] hydrogen phosphate
  • [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
  • adenylyl-(3'-5')-adenylyl-(3'-5')-adenylyl-(3'-5')-adenosine
  • [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate
  • [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] hydrogen phosphate
  • [(2R,3S,4R,5R)-5-(6-amino-9-purinyl)-3-[[(2R,3S,4R,5R)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-tetrahydrofuranyl]methyl [(2R,3S,4R,5R)-5-(6-amino-9-purinyl)-2-[[[(2R,3S,4R,5R)-5-(6-amino-9-purinyl)-4-hydroxy-2-(hydroxymethyl)-3-tetrahydrofuranyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-tetrahydrofuranyl] hydrogen phosphate
  • [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] hydrogen phosphate
  • [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-oxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl] hydrogen phosphate
  • 24975-11-9
  • 4042-12-0
  • (AP)3A
  • Adenosine, adenylyl-(3'-5')-adenylyl-(3'-5')-adenylyl-(3'-5')-

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
Loa Loa (eye worm) hypothetical protein 0.0018 0.0248 0.0264
Echinococcus granulosus lamin dm0 0.0018 0.0248 0.0264
Brugia malayi Carboxylesterase family protein 0.0027 0.0651 1
Echinococcus granulosus carboxylesterase 5A 0.0027 0.0651 0.0692
Schistosoma mansoni lamin 0.0018 0.0248 0.0264
Schistosoma mansoni calcium-activated potassium channel 0.0173 0.7328 0.7794
Echinococcus multilocularis lamin 0.0018 0.0248 0.0264
Echinococcus multilocularis acetylcholinesterase 0.0027 0.0651 0.0692
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0013 0 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0.3164 0.3366
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0066 0.2436 0.2436
Echinococcus multilocularis acetylcholinesterase 0.0027 0.0651 0.0692
Echinococcus granulosus small conductance calcium activated potassium 0.0219 0.9402 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0013 0 0.5
Loa Loa (eye worm) intermediate filament protein 0.0018 0.0248 0.0264
Toxoplasma gondii exonuclease III APE 0.0013 0 0.5
Giardia lamblia DNA repair protein RAD52 0.0232 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0018 0.0248 0.0264
Schistosoma mansoni hypothetical protein 0.0113 0.4581 0.4872
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0013 0 0.5
Echinococcus multilocularis lamin dm0 0.0018 0.0248 0.0264
Loa Loa (eye worm) hypothetical protein 0.0091 0.3591 0.382
Trichomonas vaginalis ap endonuclease, putative 0.0013 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0651 0.0692
Schistosoma mansoni hypothetical protein 0.0219 0.9402 1
Loa Loa (eye worm) hypothetical protein 0.0219 0.9402 1
Schistosoma mansoni calcium-activated potassium channel 0.0219 0.9402 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.1098 0.1167
Echinococcus multilocularis musashi 0.0018 0.0248 0.0264
Echinococcus multilocularis small conductance calcium activated potassium 0.0219 0.9402 1
Echinococcus granulosus intermediate filament protein 0.0018 0.0248 0.0264
Schistosoma mansoni hypothetical protein 0.0113 0.4581 0.4872
Brugia malayi Intermediate filament tail domain containing protein 0.0018 0.0248 0.3815
Onchocerca volvulus 0.0018 0.0248 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0027 0.0651 0.0692
Loa Loa (eye worm) hypothetical protein 0.0018 0.0233 0.0248
Loa Loa (eye worm) hypothetical protein 0.0027 0.0651 0.0692
Brugia malayi Carboxylesterase family protein 0.0027 0.0651 1
Onchocerca volvulus 0.0018 0.0248 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0013 0 0.5
Echinococcus granulosus lamin 0.0018 0.0248 0.0264
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0013 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0013 0 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0013 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0027 0.0651 0.0692
Echinococcus granulosus acetylcholinesterase 0.0027 0.0651 0.0692
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0013 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0027 0.0651 0.0692
Echinococcus multilocularis geminin 0.0113 0.4581 0.4872
Echinococcus granulosus geminin 0.0113 0.4581 0.4872
Brugia malayi intermediate filament protein 0.0018 0.0248 0.3815
Schistosoma mansoni intermediate filament proteins 0.0018 0.0248 0.0264
Schistosoma mansoni lamin 0.0018 0.0248 0.0264
Echinococcus multilocularis carboxylesterase 5A 0.0027 0.0651 0.0692
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0013 0 0.5
Entamoeba histolytica hypothetical protein 0.0066 0.2436 0.2436
Echinococcus granulosus acetylcholinesterase 0.0027 0.0651 0.0692

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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