Detailed information for compound 561481

Basic information

Technical information
  • TDR Targets ID: 561481
  • Name: (2R,5R,6R)-6-[(2-amino-2-phenyl-acetyl)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-carbony l]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyc lo[3.2.0]heptane-2-carboxylic acid
  • MW: 785.286 | Formula: C35H37ClN6O9S2
  • H donors: 5 H acceptors: 9 LogP: 0.72 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@H]2C(=O)O)(C)C.OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1Cl
  • InChi: 1S/C19H18ClN3O5S.C16H19N3O4S/c1-8-11(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;1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t13-,14+,17-;9?,10-,11-,14-/m11/s1
  • InChiKey: QHQUZKWKSZIMPO-VFCPWSTESA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,5R,6R)-6-[(2-amino-1-oxo-2-phenylethyl)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
  • (2R,5R,6R)-6-[(2-azanyl-2-phenyl-ethanoyl)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-1,2-oxazol-4-yl]carbonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2R,5R,6R)-6-[(2-amino-2-phenyl-acetyl)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
  • (2R,5R,6R)-6-[(2-amino-2-phenylacetyl)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-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • Viccillin S (combination)
  • (2R,5R,6R)-6-[(2-amino-2-phenylacetyl)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
  • (2R,5R,6R)-6-[(2-amino-2-phenyl-ethanoyl)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-1,2-oxazol-4-yl]carbonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 37203-95-5
  • 6-((Aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-4- thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid,mixt. with 6-(((3-(2-chlorophenyl)-5-methyl-4-isox azolyl)carbonyl)amino)-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
Brugia malayi Carboxylesterase family protein 0.0478 0.3352 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.0199 0.0164
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0029 0.0057 0.0022
Echinococcus granulosus thioredoxin glutathione reductase 0.0084 0.0464 0.043
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0191 0.125 0.8837
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0213 0.1407 1
Schistosoma mansoni hypothetical protein 0.0083 0.0456 0.0422
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0035 0.0105
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0029 0.0057 0.0764
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0029 0.0057 0.0764
Onchocerca volvulus 0.0081 0.0436 0.2568
Trichomonas vaginalis set domain proteins, putative 0.0239 0.1596 1
Treponema pallidum NADH oxidase 0.0029 0.0057 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0029 0.0057 0.5
Schistosoma mansoni acetylcholinesterase 0.0081 0.0436 0.0402
Schistosoma mansoni single-minded 0.0048 0.0199 0.0164
Onchocerca volvulus 0.0081 0.0436 0.2568
Echinococcus multilocularis microtubule associated protein 2 0.1382 1 1
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0083 0.0456 0.0422
Loa Loa (eye worm) hypothetical protein 0.0026 0.0035 0.0035
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0213 0.1407 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0057 0.0764
Loa Loa (eye worm) hypothetical protein 0.0081 0.0436 0.1239
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0057 0.0764
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0064 0.0029
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0081 0.0436 0.2809
Loa Loa (eye worm) hypothetical protein 0.0083 0.0456 0.1299
Echinococcus multilocularis geminin 0.0497 0.3497 0.3474
Brugia malayi bHLH-PAS transcription factor 0.0036 0.0106 0.0317
Echinococcus granulosus single minded 2 0.0036 0.0106 0.0072
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0081 0.0436 0.0402
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0035 0.0035
Schistosoma mansoni microtubule-associated protein tau 0.1382 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0057 0.0764
Schistosoma mansoni hypothetical protein 0.0083 0.0456 0.0422
Plasmodium vivax SET domain protein, putative 0.003 0.0064 0.0929
Onchocerca volvulus 0.0239 0.1596 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0178 0.0144
Loa Loa (eye worm) carboxylesterase 0.0478 0.3352 1
Echinococcus multilocularis acetylcholinesterase 0.0478 0.3352 0.3329
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0081 0.0436 0.2809
Trypanosoma brucei trypanothione reductase 0.0084 0.046 1
Schistosoma mansoni gliotactin 0.0081 0.0436 0.0402
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0083 0.0456 0.136
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0029 0.0057 0.0022
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0064 0.0029
Brugia malayi glutathione reductase 0.0084 0.046 0.1372
Loa Loa (eye worm) hypothetical protein 0.0081 0.0436 0.1239
Loa Loa (eye worm) acetylcholinesterase 1 0.0478 0.3352 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0178 0.0144
Plasmodium vivax glutathione reductase, putative 0.0084 0.046 1
Onchocerca volvulus 0.0036 0.0106 0.0457
Brugia malayi hypothetical protein 0.0025 0.0023 0.007
Schistosoma mansoni hypothetical protein 0.0497 0.3497 0.3474
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0035 0.0035
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0178 0.0144
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0191 0.125 0.8837
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0081 0.0436 0.0402
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0029 0.0057 0.0764
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0029 0.0057 0.0764
Schistosoma mansoni hypothetical protein 0.0083 0.0456 0.0422
Brugia malayi hypothetical protein 0.0163 0.1037 0.3094
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0.0057 0.5
Echinococcus granulosus neuroligin 0.0081 0.0436 0.0402
Giardia lamblia NADH oxidase lateral transfer candidate 0.0029 0.0057 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0081 0.0436 0.0402
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0178 0.0532
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0178 0.0144
Mycobacterium tuberculosis Carboxylesterase LipT 0.0081 0.0436 0.2809
Loa Loa (eye worm) hypothetical protein 0.0478 0.3352 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0029 0.0057 0.0764
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0083 0.0456 0.0422
Echinococcus multilocularis neuroligin 0.0081 0.0436 0.0402
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0029 0.0057 0.0764
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0029 0.0057 0.0764
Loa Loa (eye worm) hypothetical protein 0.0478 0.3352 1
Loa Loa (eye worm) carboxylesterase 0.0081 0.0436 0.1239
Echinococcus granulosus acetylcholinesterase 0.0478 0.3352 0.3329
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0191 0.125 0.8837
Brugia malayi Carboxylesterase family protein 0.0081 0.0436 0.13
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0178 0.0144
Brugia malayi Carboxylesterase family protein 0.0081 0.0436 0.13
Loa Loa (eye worm) thioredoxin reductase 0.0084 0.046 0.1311
Onchocerca volvulus 0.0081 0.0436 0.2568
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0029 0.0057 0.0764
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0064 0.0029
Echinococcus granulosus carboxylesterase 5A 0.0478 0.3352 0.3329
Mycobacterium ulcerans putative regulatory protein 0.0036 0.0106 0.1311
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0029 0.0057 0.0764
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0029 0.0057 0.0764
Loa Loa (eye worm) hypothetical protein 0.0163 0.1037 0.3045
Onchocerca volvulus 0.0081 0.0436 0.2568
Echinococcus granulosus acetylcholinesterase 0.0478 0.3352 0.3329
Loa Loa (eye worm) hypothetical protein 0.0026 0.0032 0.0025
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0081 0.0436 0.2463
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0029 0.0057 0.0764
Onchocerca volvulus 0.0081 0.0436 0.2568
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0083 0.0456 0.0422
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.021 0.1383 0.4085
Brugia malayi PAS domain containing protein 0.0048 0.0199 0.0593
Loa Loa (eye worm) apoptosis regulator protein 0.0083 0.0456 0.1299
Mycobacterium tuberculosis Probable reductase 0.0191 0.125 0.8837
Brugia malayi Pre-SET motif family protein 0.021 0.1383 0.4127
Loa Loa (eye worm) hypothetical protein 0.003 0.0064 0.0122
Plasmodium falciparum thioredoxin reductase 0.0029 0.0057 0.0764
Brugia malayi hypothetical protein 0.0081 0.0436 0.13
Plasmodium vivax thioredoxin reductase, putative 0.0084 0.046 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0064 0.0029
Echinococcus multilocularis acetylcholinesterase 0.0478 0.3352 0.3329
Loa Loa (eye worm) hypothetical protein 0.0081 0.0436 0.1239
Brugia malayi Thioredoxin reductase 0.0084 0.046 0.1372
Toxoplasma gondii NADPH-glutathione reductase 0.0029 0.0057 0.0764
Schistosoma mansoni neuroligin 3 (S09 family) 0.0081 0.0436 0.0402
Echinococcus granulosus geminin 0.0497 0.3497 0.3474
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0057 0.0764
Plasmodium falciparum glutathione reductase 0.0084 0.046 1
Echinococcus multilocularis transfer RNA-Lys 0.0036 0.0106 0.0072
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0.0057 0.5
Toxoplasma gondii thioredoxin reductase 0.0084 0.046 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0436 0.1239
Trypanosoma cruzi trypanothione reductase, putative 0.0029 0.0057 0.0764
Loa Loa (eye worm) carboxylesterase 0.0081 0.0436 0.1239
Trypanosoma cruzi trypanothione reductase, putative 0.0084 0.046 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0178 0.0144
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0064 0.0029
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0178 0.0465
Loa Loa (eye worm) hypothetical protein 0.0081 0.0436 0.1239
Mycobacterium tuberculosis Probable oxidoreductase 0.0213 0.1407 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0081 0.0436 1
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0083 0.0456 0.0422
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0083 0.0456 0.0422
Loa Loa (eye worm) glutathione reductase 0.0084 0.046 0.1311
Leishmania major trypanothione reductase 0.0084 0.046 1
Onchocerca volvulus 0.003 0.0064 0.0185
Loa Loa (eye worm) hypothetical protein 0.0081 0.0436 0.1239
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0064 0.0029
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0081 0.0436 0.0402
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0081 0.0436 0.0402
Echinococcus granulosus para nitrobenzyl esterase 0.0081 0.0436 0.0402
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0057 0.0764
Brugia malayi Pre-SET motif family protein 0.003 0.0064 0.0191
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0191 0.125 0.8837
Loa Loa (eye worm) hypothetical protein 0.0081 0.0436 0.1239
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0478 0.3352 0.3329
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0084 0.046 0.2985
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0178 0.0144
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0029 0.0057 0.0764
Plasmodium falciparum glutathione reductase 0.0029 0.0057 0.0764
Brugia malayi hypoxia-induced factor 1 0.015 0.0945 0.2818
Echinococcus multilocularis para nitrobenzyl esterase 0.0081 0.0436 0.0402
Mycobacterium tuberculosis Probable dehydrogenase 0.0191 0.125 0.8837
Brugia malayi intermediate filament protein 0.0026 0.0035 0.0105
Schistosoma mansoni BC026374 protein (S09 family) 0.0081 0.0436 0.0402
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0064 0.0929
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0213 0.1407 1
Schistosoma mansoni hypothetical protein 0.0497 0.3497 0.3474
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0029 0.0057 0.0764
Echinococcus granulosus BC026374 protein S09 family 0.0081 0.0436 0.0402
Brugia malayi Carboxylesterase family protein 0.0081 0.0436 0.13
Echinococcus multilocularis carboxylesterase 5A 0.0478 0.3352 0.3329
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0057 0.0764
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0029 0.0057 0.0764
Echinococcus multilocularis thioredoxin glutathione reductase 0.0084 0.0464 0.043
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0029 0.0057 0.0022
Trichomonas vaginalis spcc417.12 protein, putative 0.0081 0.0436 0.2463
Plasmodium falciparum thioredoxin reductase 0.0084 0.046 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0029 0.0057 0.0169
Echinococcus multilocularis BC026374 protein (S09 family) 0.0081 0.0436 0.0402
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0064 0.0029
Brugia malayi Carboxylesterase family protein 0.0478 0.3352 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0056 0.0021
Loa Loa (eye worm) hypoxia-induced factor 1 0.015 0.0945 0.2767
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0029 0.0057 0.0764
Schistosoma mansoni apoptosis regulator bax 0.0083 0.0456 0.0422
Brugia malayi Carboxylesterase family protein 0.0081 0.0436 0.13

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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