Detailed information for compound 431696

Basic information

Technical information
  • TDR Targets ID: 431696
  • Name: (4R,5S,6S)-3-[(3S,5S)-5-[(E)-C-[(dimethylsulf amoylamino)methyl]-N-methoxycarbonimidoyl]pyr rolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl] -4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene -2-carboxylic acid
  • MW: 505.609 | Formula: C19H31N5O7S2
  • H donors: 4 H acceptors: 6 LogP: -2.5 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO/N=C(/[C@H]1NC[C@H](C1)SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C)\CNS(=O)(=O)N(C)C
  • InChi: 1S/C19H31N5O7S2/c1-9-15-14(10(2)25)18(26)24(15)16(19(27)28)17(9)32-11-6-12(20-7-11)13(22-31-5)8-21-33(29,30)23(3)4/h9-12,14-15,20-21,25H,6-8H2,1-5H3,(H,27,28)/b22-13+/t9-,10-,11+,12+,14-,15-/m1/s1
  • InChiKey: ZPHBLUOAYWHTIP-UOUBZLOWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4R,5S,6S)-3-[(3S,5S)-5-[(E)-C-[(dimethylsulfamoylamino)methyl]-N-methoxy-carbonimidoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4R,5S,6S)-3-[[(3S,5S)-5-[(1E)-2-(dimethylsulfamoylamino)-1-methoxyiminoethyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4R,5S,6S)-3-[[(3S,5S)-5-[(E)-C-[(dimethylsulfamoylamino)methyl]-N-methoxy-carbonimidoyl]pyrrolidin-3-yl]thio]-6-[(1R)-1-hydroxyethyl]-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4R,5S,6S)-3-[(3S,5S)-5-[C-[(dimethylsulfamoylamino)methyl]-N-methoxycarbonimidoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4R,5S,6S)-3-[(3S,5S)-5-[C-[(dimethylsulfamoylamino)methyl]-N-methoxy-carbonimidoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4R,5S,6S)-3-[[(3S,5S)-5-[(1E)-2-(dimethylsulfamoylamino)-1-methoxyiminoethyl]-3-pyrrolidinyl]thio]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4R,5S,6S)-3-[[(3S,5S)-5-[C-[(dimethylsulfamoylamino)methyl]-N-methoxy-carbonimidoyl]pyrrolidin-3-yl]thio]-6-(1-hydroxyethyl)-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

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
Schistosoma mansoni diflavin oxidoreductase 0.0166 0.1841 0.1141
Plasmodium vivax flavodoxin domain containing protein 0.0296 0.8159 0.8159
Schistosoma mansoni cytochrome P450 reductase 0.0334 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0206 0.3805 0.3805
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0334 1 1
Loa Loa (eye worm) hypothetical protein 0.0334 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0334 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0334 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0334 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0166 0.1841 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0128 0 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0334 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0128 0 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0334 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0334 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0168 0.1964 0.1274
Toxoplasma gondii flavodoxin domain-containing protein 0.0166 0.1841 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0128 0 0.5
Brugia malayi FAD binding domain containing protein 0.0334 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0206 0.3805 0.3273
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0334 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0334 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0128 0 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0334 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0128 0 0.5
Giardia lamblia Hypothetical protein 0.0296 0.8159 0.5
Trypanosoma cruzi p450 reductase, putative 0.0334 1 1
Chlamydia trachomatis sulfite reductase 0.0206 0.3805 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0211 0.4024 0.4024
Leishmania major cytochrome P450 reductase, putative 0.0296 0.8159 0.8159
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0334 1 1
Treponema pallidum flavodoxin 0.0128 0 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0334 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0144 0.0791 0.0791
Leishmania major p450 reductase, putative 0.0334 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0211 0.4024 0.4024
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0334 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0211 0.4024 0.4024
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0334 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0296 0.8159 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0334 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0296 0.8159 0.8159
Loa Loa (eye worm) hypothetical protein 0.0211 0.4024 0.4024
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0334 1 1
Brugia malayi FAD binding domain containing protein 0.0206 0.3805 0.3805
Loa Loa (eye worm) hypothetical protein 0.0144 0.0791 0.0791
Trichomonas vaginalis sulfite reductase, putative 0.0334 1 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.013 ug ml-1 Antibacterial activity against Streptococcus pyogenes 77A ChEMBL. 17156896
MIC (functional) = 0.025 ug ml-1 Antibacterial activity against Streptococcus pyogenes 308A ChEMBL. 17156896
MIC (functional) = 0.098 ug ml-1 Antibacterial activity against Escherichia coli DC2 ChEMBL. 17156896
MIC (functional) = 0.098 ug ml-1 Antibacterial activity against Escherichia coli TEM ChEMBL. 17156896
MIC (functional) = 0.098 ug ml-1 Antibacterial activity against Escherichia coli DC2 ChEMBL. 17156896
MIC (functional) = 0.098 ug ml-1 Antibacterial activity against Escherichia coli TEM ChEMBL. 17156896
MIC (functional) = 0.195 ug ml-1 Antibacterial activity against Staphylococcus aureus SG511 ChEMBL. 17156896
MIC (functional) = 0.195 ug ml-1 Antibacterial activity against Staphylococcus aureus 285 ChEMBL. 17156896
MIC (functional) = 0.195 ug ml-1 Antibacterial activity against Salmonella typhimurium ChEMBL. 17156896
MIC (functional) = 0.195 ug ml-1 Antibacterial activity against Enterobactor cloacae 1321E ChEMBL. 17156896
MIC (functional) = 0.391 ug ml-1 Antibacterial activity against Klebsiella aerogenes 1522E ChEMBL. 17156896
MIC (functional) = 6.25 ug ml-1 Antibacterial activity against Pseudomonas aeruginosa 9027 ChEMBL. 17156896

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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