Detailed information for compound 1563286

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 839.026 | Formula: C45H66N4O11
  • H donors: 1 H acceptors: 5 LogP: 6.22 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC/C=C/c2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](/C(=N\OCc2ccccc2)/[C@@H]([C@@H]2[C@]1(C)OC(=O)O2)C)C)(C)OC
  • InChi: 1S/C45H66N4O11/c1-12-35-45(8)40(59-43(52)60-45)29(4)36(48-55-25-32-17-14-13-15-18-32)27(2)22-44(7,53-11)39(58-42-37(50)34(49(9)10)21-28(3)56-42)30(5)38(31(6)41(51)57-35)54-20-16-19-33-23-46-26-47-24-33/h13-19,23-24,26-31,34-35,37-40,42,50H,12,20-22,25H2,1-11H3/b19-16+,48-36+/t27-,28-,29+,30+,31-,34+,35-,37-,38+,39-,40-,42+,44-,45-/m1/s1
  • InChiKey: PQHVAHJSXIVACI-JZCCPWCOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 adenosylhomocysteinase 0.0489 0.6046 0.6046
Treponema pallidum adenosine deaminase 0.0087 0.077 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0413 0.5047 0.5047
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0217 0.2472 0.2472
Schistosoma mansoni adenosylhomocysteinase 0.0489 0.6046 0.6046
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0398 0.0398
Plasmodium falciparum adenosine deaminase 0.0087 0.077 0.077
Trypanosoma cruzi hypothetical protein, conserved 0.0067 0.0505 0.0505
Onchocerca volvulus 0.0217 0.2472 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.079 1 1
Echinococcus multilocularis adenosylhomocysteinase 0.079 1 1
Brugia malayi Adenosine/AMP deaminase family protein 0.0087 0.077 0.077
Plasmodium falciparum adenosylhomocysteinase 0.079 1 1
Schistosoma mansoni adenosylhomocysteinase 0.0489 0.6046 0.6046
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0413 0.5047 0.5047
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0413 0.5047 0.5047
Schistosoma mansoni adenosylhomocysteinase 0.079 1 1
Entamoeba histolytica adenosine deaminase, putative 0.0087 0.077 0.077
Leishmania major adenine aminohydrolase 0.0087 0.077 0.077
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0217 0.2472 0.2072
Trichomonas vaginalis adenosylhomocysteinase, putative 0.079 1 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0087 0.077 0.0388
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.079 1 1
Onchocerca volvulus 0.0092 0.0836 0.3382
Trypanosoma cruzi hypothetical protein, conserved 0.0067 0.0505 0.0505
Brugia malayi Protein-tyrosine phosphatase 0.0109 0.1061 0.1061
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.079 1 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0241 0.2794 0.2794
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0217 0.2472 0.2472
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0067 0.0505 0.0505
Echinococcus multilocularis adenosine deaminase 0.0087 0.077 0.077
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0087 0.077 0.077
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0217 0.2472 0.2472
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0217 0.2472 0.2072
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.079 1 1
Mycobacterium ulcerans adenosine deaminase 0.0087 0.077 0.0388
Plasmodium vivax adenosine deaminase, putative 0.0087 0.077 0.077
Toxoplasma gondii adenosylhomocysteinase, putative 0.079 1 1
Schistosoma mansoni adenosylhomocysteinase 0.0489 0.6046 0.6046
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0398 0.0398
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0217 0.2472 0.2072
Loa Loa (eye worm) hypothetical protein 0.0059 0.0398 0.0398
Loa Loa (eye worm) hypothetical protein 0.0087 0.0763 0.0763
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.079 1 1
Leishmania major hypothetical protein, conserved 0.0067 0.0505 0.0505
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0398 0.0398
Loa Loa (eye worm) hypothetical protein 0.0087 0.0763 0.0763
Loa Loa (eye worm) hypothetical protein 0.0087 0.077 0.077
Loa Loa (eye worm) hypothetical protein 0.0059 0.0398 0.0398
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0398 0.0398
Trichomonas vaginalis adenosine deaminase, putative 0.0087 0.077 0.028
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.015 0.1595 0.1247
Loa Loa (eye worm) adenosylhomocysteinase 0.079 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.0763 0.0763
Onchocerca volvulus Adenosine deaminase homolog 0.0087 0.077 0.3116
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0413 0.5047 0.5047
Echinococcus granulosus adenosine deaminase 0.0087 0.077 0.077
Entamoeba histolytica adenosylhomocysteinase, putative 0.079 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0217 0.2472 0.2072
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.079 1 1
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.079 1 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0248 0.2884 0.2505
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0398 0.0398
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0217 0.2472 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0217 0.2472 0.2072
Schistosoma mansoni adenosine deaminase 0.0087 0.077 0.077
Echinococcus granulosus adenosylhomocysteinase 0.079 1 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0217 0.2472 0.2472
Loa Loa (eye worm) hypothetical protein 0.0104 0.0988 0.0988
Schistosoma mansoni adenosine deaminase-related 0.0087 0.077 0.077
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0217 0.2472 0.216
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0398 0.0398
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.079 1 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0413 0.5047 0.5047
Trichomonas vaginalis adenosine deaminase, putative 0.0087 0.077 0.028
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0087 0.077 0.077
Loa Loa (eye worm) hypothetical protein 0.0059 0.0398 0.0398
Loa Loa (eye worm) cyclin domain-containing protein 0.0241 0.2794 0.2794
Trichomonas vaginalis adenosylhomocysteinase, putative 0.079 1 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0398 0.0398
Leishmania major S-adenosylhomocysteine hydrolase 0.079 1 1
Entamoeba histolytica adenosine deaminase, putative 0.0087 0.077 0.077
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0217 0.2472 0.2072

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.