Detailed information for compound 554280

Basic information

Technical information
  • TDR Targets ID: 554280
  • Name: (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-is oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo- 4-thia-1-azabicyclo[3.2.0]heptane-2-carboxyli c acid; N,N'-dibenzylethane-1,2-diamine
  • MW: 1112.11 | Formula: C54H56Cl2N8O10S2
  • H donors: 6 H acceptors: 10 LogP: 2.81 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 3
  • SMILES: N(Cc1ccccc1)CCNCc1ccccc1.OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1Cl.OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1Cl
  • InChi: 1S/2C19H18ClN3O5S.C16H20N2/c2*1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);1-10,17-18H,11-14H2/t2*13-,14+,17-;/m11./s1
  • InChiKey: COCFKSXGORCFOW-VZHMHXRYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S,5R,6R)-6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; N,N'-dibenzylethane-1,2-diamine
  • (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; N,N'-dibenzylethane-1,2-diamine
  • (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; phenylmethyl-[2-(phenylmethylazaniumyl)ethyl]azanium
  • (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; N,N'-dibenzylethane-1,2-diamine
  • (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; N,N'-dibenzylethane-1,2-diamine
  • (2S,5R,6R)-6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; (2S,5R,6R)-6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; N,N'-dibenzylethane-1,2-diamine
  • (2S,5R,6R)-6-(3-(o-Chlorophenyl)-5-methyl-4-isoxazolecarboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid compound with N,N'-dibenzylethylenediamine (2:1)
  • 23736-58-5
  • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2-chlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta))-, compd. with N,N'-bis(phenylmethyl)-1,2-ethanediamine (2:1)
  • benzathine cloxacillin
  • benzyl-[2-(benzylamino)ethyl]amine; (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • benzyl-[2-(benzylazaniumyl)ethyl]azanium; (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
  • benzyl-[2-(benzylammonio)ethyl]ammonium; (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
  • benzyl-[2-(benzylammonio)ethyl]ammonium; (2S,5R,6R)-6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
  • benzyl-[2-(benzylammonio)ethyl]ammonium; (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
  • benzyl-[2-(benzylamino)ethyl]amine; (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • Cloxacillin benzathine (USP)
  • Cloxacillin benzathine
  • D03571
  • EINECS 245-855-2
  • N,N'-bis(phenylmethyl)ethane-1,2-diamine; (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • N,N'-bis(phenylmethyl)ethane-1,2-diamine; (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-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 jumonji/arid domain-containing protein 0.0038 0.0277 0.0483
Echinococcus multilocularis ryanodine receptor 44f 0.0045 0.0395 0.1885
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0613 1 1
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0069 0.0794 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0032 0.0164 0.0285
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0063 0.0685 0.4259
Loa Loa (eye worm) hypothetical protein 0.0054 0.0548 0.0782
Loa Loa (eye worm) hypothetical protein 0.0063 0.0685 0.0977
Loa Loa (eye worm) hypothetical protein 0.0059 0.0617 0.0879
Giardia lamblia Fructose-bisphosphate aldolase 0.0613 1 1
Loa Loa (eye worm) hypothetical protein 0.0339 0.5371 0.7659
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0.0685 0.1193
Schistosoma mansoni ryanodine receptor related 0.0082 0.1011 0.176
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0082 0.1011 0.1237
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0066 0.0751 0.1306
Loa Loa (eye worm) hypothetical protein 0.0326 0.5149 0.7342
Echinococcus granulosus jumonji domain containing protein 0.0044 0.0375 0.1721
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0063 0.0685 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0277 0.0483
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0613 1 1
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0361 0.5745 1
Plasmodium falciparum phd finger protein, putative 0.0032 0.0164 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0032 0.0164 0.0234
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0069 0.0794 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0299 0.4694 1
Echinococcus multilocularis jumonji domain containing protein 0.0044 0.0375 0.1721
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0613 1 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0066 0.0751 0.107
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0277 0.0922
Loa Loa (eye worm) hypothetical protein 0.005 0.0475 0.0678
Brugia malayi Pre-SET motif family protein 0.0436 0.7013 1
Brugia malayi jmjC domain containing protein 0.0104 0.1388 0.1788
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0066 0.0751 0.4791
Echinococcus multilocularis lysine specific demethylase 5A 0.0038 0.0277 0.0925
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0063 0.0685 0.4259
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.0277 0.0395
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0.0685 0.1193
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0104 0.1388 1
Brugia malayi jmjC domain containing protein 0.0038 0.0277 0.0165
Brugia malayi cation channel family protein 0.0385 0.614 0.8725
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0104 0.1388 1
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0277 0.0922
Brugia malayi Pre-SET motif family protein 0.0063 0.0685 0.0761
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0299 0.4694 0.5
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0326 0.5149 0.8962
Loa Loa (eye worm) hypothetical protein 0.0338 0.5346 0.7622
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0475 0.0454
Echinococcus multilocularis ryanodine receptor 44f 0.0059 0.0617 0.3698
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0475 0.0678
Echinococcus granulosus ryanodine receptor 44f 0.0045 0.0395 0.1885
Schistosoma mansoni jumonji domain containing protein 0.0083 0.1026 0.1786
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0066 0.0751 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0.0685 0.1193
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0613 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0206 0.0294
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0066 0.0751 0.0856
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0613 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0206 0.0062
Plasmodium vivax SET domain protein, putative 0.0063 0.0685 1
Onchocerca volvulus 0.0063 0.0685 0.0663
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0299 0.4694 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0613 1 1
Treponema pallidum fructose-bisphosphate aldolase 0.0613 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0164 0.0234
Loa Loa (eye worm) jmjC domain-containing protein 0.0066 0.0737 0.1051
Echinococcus granulosus ryanodine receptor 44f 0.0059 0.0617 0.3698
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0613 1 1
Onchocerca volvulus 0.0497 0.8034 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0063 0.0685 0.4259
Schistosoma mansoni hypothetical protein 0.0032 0.0164 0.0285
Echinococcus granulosus lysine specific demethylase 5A 0.0038 0.0277 0.0925
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0613 1 1
Schistosoma mansoni hypothetical protein 0.0034 0.0206 0.0359
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.006 0.0646 0.3941
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0475 0.0454
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0436 0.7013 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0063 0.0685 0.1193
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0613 1 1
Schistosoma mansoni hypothetical protein 0.0158 0.2293 0.3991
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0066 0.0751 0.4791

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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