Detailed information for compound 1493661

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.459 | Formula: C22H19FN2O7S
  • H donors: 0 H acceptors: 4 LogP: 3.73 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)O[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C(=O)c1cnc2n1cc(s2)C(=O)c1ccc(cc1)F)(C)C
  • InChi: 1S/C22H19FN2O7S/c1-10(26)29-18-17(30-20-19(18)31-22(2,3)32-20)16(28)13-8-24-21-25(13)9-14(33-21)15(27)11-4-6-12(23)7-5-11/h4-9,17-20H,1-3H3/t17-,18+,19-,20-/m1/s1
  • InChiKey: JZUAAJFRVOWYFY-IYWMVGAKSA-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
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0136 0.0462
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0112 0.1033 1
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.077 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0164 0.1741 0.2968
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.077 1 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0112 0.1033 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0002 0.0013
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0249 0.2898 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0105 0.0943 0.0818
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.077 1 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0249 0.2898 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0164 0.1741 0.1741
Mycobacterium tuberculosis Probable dehydrogenase 0.0105 0.0943 0.0818
Mycobacterium ulcerans hypothetical protein 0.077 1 1
Loa Loa (eye worm) glutathione reductase 0.0046 0.0136 0.0228
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.019 0.0321
Mycobacterium ulcerans acetolactate synthase 0.0441 0.5511 0.4994
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.1103 0.098
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0112 0.1033 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0136 0.0744
Loa Loa (eye worm) cytochrome P450 family protein 0.0053 0.0224 0.0378
Mycobacterium tuberculosis Probable oxidoreductase (beta subunit) 0.0112 0.1033 0.0909
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0002 0.0013
Echinococcus granulosus lysosomal alpha glucosidase 0.0164 0.1741 0.9511
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0137 0.1372 0.0378
Schistosoma mansoni alpha glucosidase 0.0036 0.0002 0.0003
Schistosoma mansoni alpha-glucosidase 0.0141 0.143 0.1687
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0105 0.0943 0.0818
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.019 0.019
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0002 0.0023
Loa Loa (eye worm) hypothetical protein 0.005 0.019 0.0321
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0441 0.5511 1
Trypanosoma brucei trypanothione reductase 0.0046 0.0136 0.0462
Mycobacterium tuberculosis Probable reductase 0.0105 0.0943 0.0818
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0002 0.0023
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0002 0.0002
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0112 0.1033 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0136 0.0744
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0441 0.5511 0.4994
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.077 1 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0112 0.1033 1
Brugia malayi Thioredoxin reductase 0.0046 0.0136 0.0136
Schistosoma mansoni hypothetical protein 0.0171 0.183 0.216
Schistosoma mansoni hypothetical protein 0.0171 0.183 0.216
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.1103 0.0177
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0105 0.0943 0.0818
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0112 0.1033 1
Mycobacterium ulcerans hypothetical protein 0.0249 0.2898 0.208
Plasmodium falciparum acyl-CoA synthetase 0.0441 0.5511 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0164 0.1741 0.9511
Echinococcus granulosus geminin 0.0171 0.183 1
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0441 0.5522 0.9422
Mycobacterium leprae PROBABLE BIFUNCTIONAL MENAQUINONE BIOSYNTHESIS PROTEIN MEND : 2-SUCCINYL-6-HYDROXY-2,4-CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE (SH 0.0137 0.1372 0.0474
Leishmania major trypanothione reductase 0.0046 0.0136 0.0243
Onchocerca volvulus 0.0095 0.0799 0.5
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0112 0.1033 1
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.077 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.1103 0.098
Schistosoma mansoni alpha-glucosidase 0.0141 0.143 0.1687
Plasmodium vivax acyl-CoA synthetase, putative 0.0441 0.5511 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0249 0.2898 1
Schistosoma mansoni acetolactate synthase 0.0658 0.8474 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.019 0.019
Treponema pallidum pyruvate oxidoreductase 0.0112 0.1033 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0164 0.1741 0.9511
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0136 0.0228
Brugia malayi glutathione reductase 0.0046 0.0136 0.0136
Brugia malayi Cytochrome P450 family protein 0.0053 0.0224 0.0224
Echinococcus multilocularis geminin 0.0171 0.183 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0249 0.2898 1
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0441 0.5511 0.4994
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0249 0.2898 0.5257
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.1103 0.098
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0112 0.1033 1
Loa Loa (eye worm) ILVBL protein 0.0466 0.586 1
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0329 0.3995 0.3912
Schistosoma mansoni acetolactate synthase 0.0658 0.8474 1
Toxoplasma gondii thioredoxin reductase 0.0046 0.0136 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0105 0.0943 0.0818
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.077 1 1

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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