Detailed information for compound 2260001

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 756.424 | Formula: C39H60N6O7S
  • H donors: 4 H acceptors: 7 LogP: 2.82 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCN1CCCC[C@@H]1C(=O)N[C@H](C(=O)N([C@@H](C(C)C)C[C@H](c1scc(n1)C(=O)N[C@H](C[C@@H](C(=O)O)C)Cc1ccccc1)OC(=O)C)C)[C@H](CC)C
  • InChi: InChI=1S/C39H60N6O7S/c1-8-25(4)34(43-36(48)31-16-12-13-18-45(31)19-17-40)38(49)44(7)32(24(2)3)22-33(52-27(6)46)37-42-30(23-53-37)35(47)41-29(20-26(5)39(50)51)21-28-14-10-9-11-15-28/h9-11,14-15,23-26,29,31-34H,8,12-13,16-22,40H2,1-7H3,(H,41,47)(H,43,48)(H,50,51)/t25-,26-,29+,31+,32+,33+,34-/m0/s1
  • InChiKey: CEAOFSIEJYEFMQ-ITPPLTJNSA-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
Echinococcus multilocularis G protein coupled receptor 139 0.014 0.2069 0.5
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0063 0 0.5
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.014 0.208 0.5
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0186 0.3304 0.3304
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0249 0.4994 0.4994
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0063 0 0.5
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0063 0 0.5
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0063 0 0.5
Echinococcus granulosus neuropeptide receptor 0.014 0.2069 0.5
Schistosoma mansoni acetolactate synthase 0.0371 0.8298 1
Loa Loa (eye worm) ILVBL protein 0.0263 0.5384 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.014 0.208 0.5
Plasmodium vivax acyl-CoA synthetase, putative 0.0249 0.4994 0.5
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0435 1 1
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0249 0.4994 1
Mycobacterium ulcerans hypothetical protein 0.0435 1 1
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0077 0.0378 0.0378
Mycobacterium ulcerans hypothetical protein 0.014 0.208 0.208
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.014 0.208 0.5
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0435 1 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0063 0 0.5
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0435 1 1
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0435 1 1
Treponema pallidum pyruvate oxidoreductase 0.0063 0 0.5
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0435 1 1
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0435 1 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0063 0 0.5
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0063 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.014 0.2069 0.5
Mycobacterium ulcerans acetolactate synthase 0.0249 0.4994 0.4994
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.014 0.208 0.5
Schistosoma mansoni acetolactate synthase 0.0371 0.8298 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0063 0 0.5
Plasmodium falciparum acyl-CoA synthetase 0.0249 0.4994 0.5
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0249 0.4994 0.4994

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.