Detailed information for compound 912688
Basic information
Technical information
- TDR Targets ID: 912688
- Name: tetrasodium [[(2R,3S,4R,5R)-5-(2-amino-6-diet hylaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] methoxy-oxidophosphoryl]oxy-(dibromo-phosphon atomethyl)phosphinate
- MW: 826.08 | Formula: C15H25Br2N6Na4O12P3
-
H donors: 3
H acceptors: 12
LogP: -3.42
Rotable bonds: 11
Rule of 5 violations (Lipinski): 3 - SMILES: CCN(c1nc(N)nc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(C(P(=O)([O-])[O-])(Br)Br)[O-])[O-])CC.[NaH+].[NaH+].[NaH+].[NaH+]
- InChi: 1S/C15H25Br2N6O12P3.4Na/c1-3-22(4-2)11-8-12(21-14(18)20-11)23(6-19-8)13-10(25)9(24)7(34-13)5-33-38(31,32)35-37(29,30)15(16,17)36(26,27)28;;;;/h6-7,9-10,13,24-25H,3-5H2,1-2H3,(H,29,30)(H,31,32)(H2,18,20,21)(H2,26,27,28);;;;/q;4*+1/p-4/t7-,9-,10-,13-;;;;/m1..../s1
- InChiKey: QPJGBURWAKHSKC-IGEILXOQSA-J
Network
Hover on a compound node to display the structore
Synonyms
- tetrasodium [[(2R,3S,4R,5R)-5-(2-amino-6-diethylamino-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-(dibromo-phosphonato-methyl)phosphinate
- tetrasodium [[(2R,3S,4R,5R)-5-(2-amino-6-diethylamino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-oxidophosphoryl]oxy-(dibromo-phosphonatomethyl)phosphinate
- tetrasodium [[(2R,3S,4R,5R)-5-(2-amino-6-diethylamino-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-(dibromo-phosphonato-methyl)phosphinate
- 6-N,N-Diethyl-beta-gamma-dibromomethylene-D-adenosine-5-triphosphate
- A265_SIGMA
- ARL 67156 trisodium salt
- FPL 67156
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Trypanosoma cruzi | nucleoside phosphatase, putative | Curated by TDR Targets | No references |
| Trypanosoma cruzi | nucleoside phosphatase, putative | Curated by TDR Targets | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Trypanosoma brucei | nucleoside phosphatase, putative | nucleoside phosphatase, putative | 246 aa | 241 aa | 56.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | adenosine diphosphatase, putative | 0.006 | 0 | 0.5 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.019 | 1 | 1 |
| Echinococcus granulosus | acetylcholinesterase | 0.019 | 1 | 1 |
| Trypanosoma brucei | nucleoside diphosphatase, putative | 0.0092 | 0.2422 | 0.5 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.019 | 1 | 1 |
| Echinococcus multilocularis | acetylcholinesterase | 0.019 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.006 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.019 | 1 | 1 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.019 | 1 | 1 |
| Trichomonas vaginalis | guanosine-diphosphatase, putative | 0.006 | 0 | 0.5 |
| Echinococcus granulosus | acetylcholinesterase | 0.019 | 1 | 1 |
| Trichomonas vaginalis | guanosine-diphosphatase, putative | 0.006 | 0 | 0.5 |
| Plasmodium falciparum | nucleoside-diphosphatase, putative | 0.006 | 0 | 0.5 |
| Trichomonas vaginalis | adenosine diphosphatase, putative | 0.006 | 0 | 0.5 |
| Echinococcus granulosus | carboxylesterase 5A | 0.019 | 1 | 1 |
| Trichomonas vaginalis | adenosine diphosphatase, putative | 0.006 | 0 | 0.5 |
| Schistosoma mansoni | adenosine diphosphatase | 0.0092 | 0.2422 | 0.2422 |
| Echinococcus multilocularis | acetylcholinesterase | 0.019 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.019 | 1 | 1 |
| Trypanosoma cruzi | nucleoside phosphatase, putative | 0.0092 | 0.2422 | 1 |
| Loa Loa (eye worm) | carboxylesterase | 0.019 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.006 | 0 | 0.5 |
| Plasmodium vivax | nucleoside-diphosphatase mig-23, putative | 0.006 | 0 | 0.5 |
| Brugia malayi | Carboxylesterase family protein | 0.019 | 1 | 1 |
| Leishmania major | ATP diphosphohydrolase | 0.0092 | 0.2422 | 0.5 |
| Trypanosoma brucei | nucleoside phosphatase, putative | 0.0092 | 0.2422 | 0.5 |
| Leishmania major | nucleoside phosphatase, putative,guanosine diphosphatase, putative | 0.0092 | 0.2422 | 0.5 |
| Plasmodium falciparum | apyrase, putative | 0.006 | 0 | 0.5 |
| Toxoplasma gondii | GDA1/CD39 (nucleoside phosphatase) family protein | 0.0092 | 0.2422 | 1 |
| Trichomonas vaginalis | adenosine/guanosine diphosphatase, putative | 0.006 | 0 | 0.5 |
| Trichomonas vaginalis | adenosine diphosphatase, putative | 0.006 | 0 | 0.5 |
| Trichomonas vaginalis | guanosine-diphosphatase, putative | 0.006 | 0 | 0.5 |
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:
| Affected Entity | Phenotypic quality | Occurs in | Occurs at | Evidence | Observed in | Targets |
|---|---|---|---|---|---|---|
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | trypomastigote (BTO:0001398) | inferred from animal model system (ECO:0000179) | Trypanosoma cruzi | 34434 | |
| Annotator: | millerja@u.washington.edu | Comment: | Note: GeneBank ID is AY540630.1; included 3 hits (98% or better homology in BLAST search) to Tc genes in column A. Note: drugs also appear to reduce infectivity. Note: unable to find ARL 67156 in TDR Targets. | References: | 19255624 | |
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | trypomastigote (BTO:0001398) | inferred from animal model system (ECO:0000179) | Trypanosoma cruzi | 46102 | |
| Annotator: | millerja@u.washington.edu | Comment: | Note: GeneBank ID is AY540630.1; included 3 hits (98% or better homology in BLAST search) to Tc genes in column A. Note: drugs also appear to reduce infectivity. Note: unable to find ARL 67156 in TDR Targets. | References: | 19255624 | |
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.
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
- PubChem: 16218882
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.