Detailed information for compound 2249576

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 713.382 | Formula: C37H55N5O7S
  • H donors: 4 H acceptors: 7 LogP: 3.29 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@H]([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)NC(=O)[C@H]1CCCCN1)C
  • InChi: InChI=1S/C37H55N5O7S/c1-8-23(4)32(41-33(44)28-16-12-13-17-38-28)36(46)42(7)30(22(2)3)20-31(49-25(6)43)35-40-29(21-50-35)34(45)39-27(18-24(5)37(47)48)19-26-14-10-9-11-15-26/h9-11,14-15,21-24,27-28,30-32,38H,8,12-13,16-20H2,1-7H3,(H,39,45)(H,41,44)(H,47,48)/t23-,24-,27+,28+,30+,31+,32-/m0/s1
  • InChiKey: WHGCQQXCXRCXJW-UZNIZVIGSA-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
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0063 0 0.5
Plasmodium vivax acyl-CoA synthetase, putative 0.0249 0.4994 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
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0063 0 0.5
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0435 1 1
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0435 1 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.014 0.208 0.5
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0063 0 0.5
Echinococcus granulosus neuropeptide receptor 0.014 0.2069 0.5
Plasmodium falciparum acyl-CoA synthetase 0.0249 0.4994 0.5
Loa Loa (eye worm) ILVBL protein 0.0263 0.5384 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0063 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.014 0.2069 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
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0063 0 0.5
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.014 0.208 0.5
Schistosoma mansoni acetolactate synthase 0.0371 0.8298 1
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0077 0.0378 0.0378
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0249 0.4994 0.4994
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0435 1 1
Mycobacterium ulcerans acetolactate synthase 0.0249 0.4994 0.4994
Echinococcus multilocularis G protein coupled receptor 139 0.014 0.2069 0.5
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0435 1 1
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0249 0.4994 0.4994
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.014 0.208 0.5
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0435 1 1
Treponema pallidum pyruvate oxidoreductase 0.0063 0 0.5
Mycobacterium ulcerans hypothetical protein 0.014 0.208 0.208
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0063 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0435 1 1
Schistosoma mansoni acetolactate synthase 0.0371 0.8298 1
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0249 0.4994 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0063 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:

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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