Detailed information for compound 1738640

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 830.962 | Formula: C45H58N4O11
  • H donors: 5 H acceptors: 6 LogP: 1.97 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](C1O[C@H]2[C@@H]([C@H]1OCc1ccccc1)OC(O2)(C)C)NCc1ccccc1)CCC(=O)OCc1ccccc1)C)C
  • InChi: 1S/C45H58N4O11/c1-6-28(2)37(43(54)55)49-41(52)29(3)47-42(53)33(22-23-36(51)56-26-31-18-12-8-13-19-31)48-35(50)24-34(46-25-30-16-10-7-11-17-30)38-39(57-27-32-20-14-9-15-21-32)40-44(58-38)60-45(4,5)59-40/h7-21,28-29,33-34,37-40,44,46H,6,22-27H2,1-5H3,(H,47,53)(H,48,50)(H,49,52)(H,54,55)/t28-,29-,33-,34-,37-,38?,39-,40+,44+/m0/s1
  • InChiKey: BCMDZZTZFAJFOM-DFNXUAQJSA-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
Onchocerca volvulus Putative nachr subunit 0.0106 0.1033 0.1033
Trypanosoma cruzi peter pan protein, putative 0.013 0.2728 0.5
Leishmania major peter pan protein, putative 0.013 0.2728 0.5
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0106 0.1033 0.3788
Giardia lamblia Peter pan protein 0.013 0.2728 0.5
Echinococcus granulosus zinc finger protein 598 0.0129 0.267 0.9788
Onchocerca volvulus Peter pan protein homolog 0.013 0.2728 0.2728
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0231 1 1
Schistosoma mansoni peter pan-related 0.013 0.2728 0.2728
Trypanosoma brucei brix domain containing protein, putative 0.013 0.2728 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0106 0.1033 0.3788
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0106 0.1033 0.1033
Loa Loa (eye worm) brix domain-containing protein 0.013 0.2728 0.2728
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0106 0.1033 0.3788
Loa Loa (eye worm) hypothetical protein 0.0231 1 1
Onchocerca volvulus 0.0231 1 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0231 1 1
Loa Loa (eye worm) hypothetical protein 0.0207 0.8308 0.8308
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0106 0.1033 0.3788
Echinococcus granulosus peter pan 0.013 0.2728 1
Entamoeba histolytica brix domain containing protein 0.013 0.2728 0.5
Plasmodium falciparum BRIX domain, putative 0.013 0.2728 0.5
Echinococcus multilocularis peter pan 0.013 0.2728 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0106 0.1033 0.3788
Trypanosoma cruzi peter pan protein, putative 0.013 0.2728 0.5
Plasmodium vivax hypothetical protein, conserved 0.013 0.2728 0.5
Trichomonas vaginalis ssf, putative 0.013 0.2728 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0106 0.1033 0.1033
Onchocerca volvulus 0.0231 1 1
Toxoplasma gondii brix domain-containing protein 0.013 0.2728 0.5
Brugia malayi Brix domain containing protein 0.013 0.2728 0.2728
Echinococcus multilocularis zinc finger protein 598 0.0129 0.267 0.9788
Loa Loa (eye worm) hypothetical protein 0.0106 0.1033 0.1033
Schistosoma mansoni peter pan-related 0.013 0.2728 0.2728
Loa Loa (eye worm) hypothetical protein 0.0231 1 1
Onchocerca volvulus 0.0231 1 1
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0106 0.1033 0.3788

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.