Detailed information for compound 1493660

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.913 | Formula: C22H19ClN2O7S
  • H donors: 0 H acceptors: 4 LogP: 4.26 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)Cl)(C)C
  • InChi: 1S/C22H19ClN2O7S/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: HBKQGEPKSJSECD-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
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0899 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0109 0.0857 0.0722
Leishmania major phosphonopyruvate decarboxylase-like protein 0.029 0.2955 0.5325
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.016 0.1446 0.2451
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0899 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0109 0.0857 0.0722
Loa Loa (eye worm) glutathione reductase 0.0048 0.0146 0.0244
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0122 0.0999 0.0866
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0899 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.0146 0.0486
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.016 0.1441 0.0378
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0899 1 1
Treponema pallidum pyruvate oxidoreductase 0.0131 0.1104 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0002 0.0018
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.029 0.2955 1
Brugia malayi Thioredoxin reductase 0.0048 0.0146 0.0146
Loa Loa (eye worm) cytochrome P450 family protein 0.0051 0.0186 0.0312
Loa Loa (eye worm) hypothetical protein 0.0049 0.0158 0.0265
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0514 0.5547 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0122 0.0999 0.0866
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0131 0.1104 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0109 0.0857 0.0722
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0158 0.0158
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0002 0.0012
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0158 0.0265
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0514 0.5547 0.4994
Trypanosoma brucei trypanothione reductase 0.0048 0.0146 0.0486
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0109 0.0857 0.0722
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0122 0.0999 0.0155
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0002 0.0018
Echinococcus granulosus lysosomal alpha glucosidase 0.016 0.1446 0.8783
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0002 0.0012
Schistosoma mansoni alpha-glucosidase 0.0138 0.1187 0.1399
Brugia malayi Glycosyl hydrolases family 31 protein 0.016 0.1446 0.1446
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0131 0.1104 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0109 0.0857 0.0722
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0131 0.1104 1
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0514 0.5547 0.4994
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.029 0.2955 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0002 0.0002
Schistosoma mansoni alpha glucosidase 0.0036 0.0002 0.0002
Mycobacterium tuberculosis Probable oxidoreductase (beta subunit) 0.0131 0.1104 0.0973
Plasmodium vivax acyl-CoA synthetase, putative 0.0514 0.5547 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.0146 0.0885
Mycobacterium ulcerans hypothetical protein 0.0899 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.0146 0.0244
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0131 0.1104 1
Schistosoma mansoni hypothetical protein 0.0177 0.1646 0.194
Echinococcus multilocularis geminin 0.0177 0.1646 1
Schistosoma mansoni alpha-glucosidase 0.0138 0.1187 0.1399
Toxoplasma gondii thioredoxin reductase 0.0048 0.0146 1
Onchocerca volvulus 0.0093 0.0664 0.5
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0131 0.1104 1
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0899 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.1446 0.8783
Echinococcus granulosus geminin 0.0177 0.1646 1
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0515 0.5557 0.9429
Schistosoma mansoni acetolactate synthase 0.0768 0.8486 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.029 0.2955 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0158 0.0158
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0131 0.1104 0.5
Mycobacterium leprae PROBABLE BIFUNCTIONAL MENAQUINONE BIOSYNTHESIS PROTEIN MEND : 2-SUCCINYL-6-HYDROXY-2,4-CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE (SH 0.016 0.1441 0.0638
Mycobacterium ulcerans acetolactate synthase 0.0514 0.5547 0.4994
Brugia malayi glutathione reductase 0.0048 0.0146 0.0146
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.0146 0.0885
Brugia malayi Cytochrome P450 family protein 0.0051 0.0186 0.0186
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.029 0.2955 1
Schistosoma mansoni hypothetical protein 0.0177 0.1646 0.194
Mycobacterium ulcerans hypothetical protein 0.029 0.2955 0.208
Plasmodium falciparum acyl-CoA synthetase 0.0514 0.5547 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0122 0.0999 0.0866
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.1446 0.8783
Loa Loa (eye worm) ILVBL protein 0.0544 0.5893 1
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0384 0.4043 0.3955
Schistosoma mansoni acetolactate synthase 0.0768 0.8486 1
Leishmania major trypanothione reductase 0.0048 0.0146 0.0259
Mycobacterium tuberculosis Probable reductase 0.0109 0.0857 0.0722
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0899 1 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0131 0.1104 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0131 0.1104 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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