Detailed information for compound 1515594

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 597.783 | Formula: C38H47NO5
  • H donors: 1 H acceptors: 5 LogP: 6.96 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1C(CCc2c1cccc2O)Cc1ccncc1.CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
  • InChi: 1S/C22H32O3.C16H15NO2/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3;18-15-3-1-2-14-13(15)5-4-12(16(14)19)10-11-6-8-17-9-7-11/h13,16-19H,4-12H2,1-3H3;1-3,6-9,12,18H,4-5,10H2/t16-,17-,18-,19-,21-,22-;/m0./s1
  • InChiKey: XCHXNIQSGJNHHG-QZXDNJHYSA-N  

Network

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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
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.3709 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.3709 0.3221
Brugia malayi AMP-binding enzyme family protein 0.0026 0.3709 0.3709
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.4456 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.3709 0.5
Brugia malayi AMP-binding enzyme family protein 0.0026 0.3709 0.3709
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.3709 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.4456 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.3709 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.4456 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.3709 0.3221
Brugia malayi hypothetical protein 0.0028 0.4456 0.4456
Mycobacterium ulcerans hypothetical protein 0.0026 0.3709 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.0719 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.3709 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.4456 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.3709 1
Brugia malayi AMP-binding enzyme family protein 0.0026 0.3709 0.3709
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.3709 1
Leishmania major hypothetical protein, conserved 0.0028 0.4456 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0.3709 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.3709 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.3709 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.4456 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.3709 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.3709 0.3221
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.3709 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.4456 0.4026
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.4456 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.4456 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.3709 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.3709 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0719 0.139

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.

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