Detailed information for compound 367891

Basic information

Technical information
  • TDR Targets ID: 367891
  • Name: O-methyl N-[[(5S)-3-[(3aS)-2,3,3a,4-tetrahydr o-1H-pyrrolo[2,1-c][1,4]benzothiazin-7-yl]-2- oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
  • MW: 379.497 | Formula: C17H21N3O3S2
  • H donors: 1 H acceptors: 1 LogP: 2.81 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=S)NC[C@@H]1OC(=O)N(C1)c1ccc2c(c1)SC[C@H]1N2CCC1
  • InChi: 1S/C17H21N3O3S2/c1-22-16(24)18-8-13-9-20(17(21)23-13)11-4-5-14-15(7-11)25-10-12-3-2-6-19(12)14/h4-5,7,12-13H,2-3,6,8-10H2,1H3,(H,18,24)/t12-,13-/m0/s1
  • InChiKey: HHMBYOIJCIDDCR-STQMWFEESA-N  


Substructure search Similarity search

Network

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Synonyms

  • O-methyl N-[[(5S)-3-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazin-7-yl]-2-oxo-oxazolidin-5-yl]methyl]carbamothioate
  • N-[[(5S)-3-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazin-7-yl]-2-oxo-5-oxazolidinyl]methyl]carbamothioic acid O-methyl ester
  • N-[[(5S)-3-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazin-7-yl]-2-keto-oxazolidin-5-yl]methyl]thiocarbamic acid O-methyl ester
  • O-methyl [[(5S)-3-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methylamino]methanethioate
  • O-methyl [[(5S)-3-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazin-7-yl]-2-oxo-oxazolidin-5-yl]methylamino]methanethioate
  • [[(5S)-3-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazin-7-yl]-2-oxo-5-oxazolidinyl]methylamino]methanethioic acid O-methyl ester
  • [[(5S)-3-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazin-7-yl]-2-keto-oxazolidin-5-yl]methylamino]methanethioic acid O-methyl ester

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
Trichomonas vaginalis ran, putative 0.0022 0.0152 0.806
Brugia malayi Thioredoxin reductase 0.0037 0.0329 0.0337
Leishmania major importin beta-1 subunit, putative 0.0024 0.0179 0.4818
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0152 0.0156
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0107 0.0688
Plasmodium vivax thioredoxin reductase, putative 0.0037 0.0329 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0107 0.2305
Mycobacterium tuberculosis Probable oxidoreductase 0.0093 0.1006 1
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0107 0.011
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0107 0.0067
Echinococcus multilocularis thioredoxin glutathione reductase 0.0037 0.0335 0.0295
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0022 0.0152 0.3883
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0107 0.5937
Plasmodium vivax glutathione reductase, putative 0.0037 0.0329 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0022 0.0152 0.3883
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0458 0.0419
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0013 0.0041 0.0042
Mycobacterium tuberculosis Probable reductase 0.0084 0.0893 0.8837
Schistosoma mansoni ran 0.0022 0.0152 0.0304
Brugia malayi RNA, U transporter 1 0.0085 0.091 0.0932
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0013 0.0041 0.5
Brugia malayi glutathione reductase 0.0037 0.0329 0.0337
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0179 1
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0022 0.0152 0.3883
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0152 1
Echinococcus granulosus snurportin 1 0.0319 0.3726 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0107 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0037 0.0335 0.0798
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0822 0.9764 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0179 0.4818
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0458 0.1133
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0458 0.1133
Toxoplasma gondii exonuclease III APE 0.0018 0.0107 0.2305
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0458 0.1133
Plasmodium falciparum glutathione reductase 0.0037 0.0329 1
Brugia malayi Importin beta-1 subunit 0.003 0.0247 0.0253
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0107 1
Schistosoma mansoni ran 0.0022 0.0152 0.0304
Leishmania major trypanothione reductase 0.0037 0.0329 1
Entamoeba histolytica Ran family GTPase 0.0022 0.0152 0.628
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0084 0.0893 0.8837
Echinococcus granulosus importin subunit beta 1 0.003 0.0247 0.0561
Leishmania major GTP-binding protein, putative 0.0022 0.0152 0.3883
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0247 0.7178
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0093 0.1006 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0458 0.1133
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0458 0.0364
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0093 0.1006 1
Schistosoma mansoni ap endonuclease 0.0018 0.0107 0.018
Mycobacterium tuberculosis Probable dehydrogenase 0.0084 0.0893 0.8837
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0107 0.2305
Loa Loa (eye worm) thioredoxin reductase 0.0037 0.0329 0.023
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0458 0.1133
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0022 0.0152 0.3883
Schistosoma mansoni ap endonuclease 0.0018 0.0107 0.018
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0107 0.2305
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0247 0.7178
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0107 0.2305
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0037 0.0329 0.2985
Plasmodium vivax importin-beta 2, putative 0.003 0.0247 0.7178
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0179 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0152 0.0304
Echinococcus multilocularis snurportin 1 0.0319 0.3726 0.3701
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0458 0.0469
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0084 0.0893 0.8837
Plasmodium falciparum importin beta, putative 0.003 0.0247 0.7178
Loa Loa (eye worm) hypothetical protein 0.003 0.0247 0.0145
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0107 0.4785
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0084 0.0893 0.8837
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0093 0.1006 1
Echinococcus multilocularis importin subunit beta 1 0.003 0.0247 0.0208
Plasmodium falciparum thioredoxin reductase 0.0037 0.0329 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0084 0.0893 0.8837
Brugia malayi NNMT/PNMT/TEMT family protein 0.0822 0.9764 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0152 0.0112
Loa Loa (eye worm) hypothetical protein 0.0822 0.9764 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0179 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0319 0.3726 0.3748
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0152 0.3883
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0107 0.4785
Trypanosoma cruzi trypanothione reductase, putative 0.0037 0.0329 1
Entamoeba histolytica hypothetical protein 0.0024 0.0179 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0152 0.3883
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0247 0.7178
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0107 1
Loa Loa (eye worm) glutathione reductase 0.0037 0.0329 0.023
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0458 0.0419
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0107 0.018
Loa Loa (eye worm) hypothetical protein 0.0822 0.9764 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0107 0.2305
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0107 0.2305
Schistosoma mansoni hypothetical protein 0.0319 0.3726 1
Schistosoma mansoni importin beta-1 0.003 0.0247 0.0561
Toxoplasma gondii thioredoxin reductase 0.0037 0.0329 1
Trypanosoma brucei trypanothione reductase 0.0037 0.0329 1
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0152 0.0047

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.25 ug ml-1 Antibacterial activity against vancomycin-resistant Enterococcus faecalis NCTC 12201 ChEMBL. 16781153
MIC (functional) = 0.25 ug ml-1 Antibacterial activity against vancomycin-sensitive Enterococcus faecalis ATCC 29212 ChEMBL. 16781153
MIC (functional) = 0.25 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC 33591 ChEMBL. 16781153
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against vancomycin-resistant Enterococcus faecium ATCC 12202 ChEMBL. 16781153
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Staphylococcus aureus ATCC 29213 ChEMBL. 16781153
MIC (functional) = 1 ug ml-1 Antibacterial activity against Staphylococcus aureus ATCC 49951 ChEMBL. 16781153

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

1 literature reference was collected for this gene.

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