Detailed information for compound 556338

Basic information

Technical information
  • TDR Targets ID: 556338
  • Name: 2-azaniumyl-5-[[1-[[2-[(4-azaniumyl-5-oxido-5 -oxo-pentanoyl)amino]-3-[(2-oxido-2-oxo-ethyl )amino]-3-oxo-propyl]disulfanylmethyl]-2-[(2- oxido-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-5 -oxo-pentanoate
  • MW: 610.615 | Formula: C20H30N6O12S2--
  • H donors: 6 H acceptors: 12 LogP: -6.52 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C(NC(C(=O)NCC(=O)[O-])CSSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])CCC(C(=O)[O-])[NH3+]
  • InChi: 1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2
  • InChiKey: YPZRWBKMTBYPTK-UHFFFAOYSA-L  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-ammonio-5-[[1-[[2-[(4-ammonio-5-oxido-1,5-dioxopentyl)amino]-3-[(2-oxido-2-oxoethyl)amino]-3-oxopropyl]disulfanylmethyl]-2-[(2-oxido-2-oxoethyl)amino]-2-oxoethyl]amino]-5-oxopentanoate
  • 2-azaniumyl-5-[[3-[2-[(4-azaniumyl-5-oxidanidyl-5-oxo-pentanoyl)amino]-3-[(2-oxidanidyl-2-oxo-ethyl)amino]-3-oxo-propyl]disulfanyl-1-[(2-oxidanidyl-2-oxo-ethyl)amino]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoate
  • 2-ammonio-5-[[1-[[2-[(4-ammonio-5-keto-5-oxido-pentanoyl)amino]-3-keto-3-[(2-keto-2-oxido-ethyl)amino]propyl]disulfanylmethyl]-2-keto-2-[(2-keto-2-oxido-ethyl)amino]ethyl]amino]-5-keto-valerate
  • 2-azaniumyl-5-[[3-[2-[(4-azaniumyl-5-oxido-5-oxopentanoyl)amino]-3-[(2-oxido-2-oxoethyl)amino]-3-oxopropyl]disulfanyl-1-[(2-oxido-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
  • 2-amino-5-[[3-[2-[(4-amino-5-hydroxy-5-oxopentanoyl)amino]-3-[(2-oxido-2-oxoethyl)amino]-3-oxopropyl]disulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate
  • 2-amino-5-[[1-[[2-[(4-amino-5-hydroxy-5-oxo-pentanoyl)amino]-3-[(2-oxido-2-oxo-ethyl)amino]-3-oxo-propyl]disulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate
  • 2-amino-5-[[1-[[2-[(4-amino-5-hydroxy-1,5-dioxopentyl)amino]-3-[(2-oxido-2-oxoethyl)amino]-3-oxopropyl]disulfanylmethyl]-2-(carboxymethylamino)-2-oxoethyl]amino]-5-oxopentanoate
  • 2-azanyl-5-[[3-[2-[(4-azanyl-5-hydroxy-5-oxo-pentanoyl)amino]-3-[(2-oxidanidyl-2-oxo-ethyl)amino]-3-oxo-propyl]disulfanyl-1-(carboxymethylamino)-1-oxo-propan-2-yl]amino]-5-oxo-pentanoate
  • 2-amino-5-[[1-[[2-[(4-amino-5-hydroxy-5-keto-pentanoyl)amino]-3-keto-3-[(2-keto-2-oxido-ethyl)amino]propyl]disulfanylmethyl]-2-(carboxymethylamino)-2-keto-ethyl]amino]-5-keto-valerate
  • 2-amino-5-[[3-[2-[(4-amino-5-hydroxy-5-oxo-pentanoyl)amino]-3-[(2-oxido-2-oxo-ethyl)amino]-3-oxo-propyl]disulfanyl-1-(carboxymethylamino)-1-oxo-propan-2-yl]amino]-5-oxo-pentanoate

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 glucosylceramidase, putative 0.0508 0.2858 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0131 0.048 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.1756 0.5368
Onchocerca volvulus 0.0131 0.048 0.1067
Trichomonas vaginalis aldo-keto reductase, putative 0.0452 0.2504 0.8513
Schistosoma mansoni aldo-keto reductase 0.0452 0.2504 0.5098
Onchocerca volvulus 0.0452 0.2504 1
Echinococcus granulosus aldehyde reductase 0.0321 0.1679 0.3418
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0452 0.2504 0.2504
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.1756 0.5368
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.0396 0.1387
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0145 0.0568 0.0568
Schistosoma mansoni tar DNA-binding protein 0.0194 0.0881 0.1793
Echinococcus multilocularis voltage gated potassium channel subunit 0.0131 0.048 0.048
Leishmania major prostaglandin f synthase, putative 0.0452 0.2504 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0452 0.2504 0.8513
Loa Loa (eye worm) oxidoreductase 0.0452 0.2504 0.8763
Brugia malayi MH2 domain containing protein 0.0117 0.0396 0.1387
Entamoeba histolytica aldose reductase, putative 0.0452 0.2504 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.014 0.0538 0.1095
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1882 0.5894
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog 0.0145 0.0568 0.1988
Brugia malayi RNA binding protein 0.0194 0.0881 0.3082
Schistosoma mansoni pol-related 0.0452 0.2504 0.5098
Trichomonas vaginalis aldo-keto reductase, putative 0.0452 0.2504 0.8513
Trichomonas vaginalis aldo-keto reductase, putative 0.0452 0.2504 0.8513
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.014 0.0538 0.1095
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.0396 0.1387
Echinococcus multilocularis geminin 0.0344 0.1826 0.1826
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0452 0.2504 1
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.1756 0.5368
Trypanosoma cruzi aldo-keto reductase 0.0452 0.2504 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1882 0.5894
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.1756 0.5368
Onchocerca volvulus 0.0452 0.2504 1
Giardia lamblia Aldose reductase 0.0452 0.2504 1
Loa Loa (eye worm) TAR-binding protein 0.0194 0.0881 0.3082
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0065 0.0066 0.0066
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.014 0.0538 0.0538
Echinococcus multilocularis aldo keto reductase 0.0452 0.2504 0.2504
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0452 0.2504 0.2504
Trichomonas vaginalis glucosylceramidase, putative 0.0508 0.2858 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0452 0.2504 0.8513
Trypanosoma brucei prostaglandin f synthase 0.0452 0.2504 1
Schistosoma mansoni hypothetical protein 0.0104 0.0313 0.0637
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0152 0.0617 0.2159
Plasmodium falciparum aldo-keto reductase, putative 0.0131 0.048 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0452 0.2504 0.2504
Loa Loa (eye worm) hypothetical protein 0.0152 0.0617 0.2159
Echinococcus multilocularis aldo keto reductase 0.0452 0.2504 0.2504
Brugia malayi latrophilin 2 splice variant baaae 0.0104 0.0313 0.1094
Echinococcus granulosus geminin 0.0344 0.1826 0.3717
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0452 0.2504 0.8513
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0452 0.2504 0.5098
Entamoeba histolytica aldose reductase, putative 0.0452 0.2504 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.4912 0.4912
Loa Loa (eye worm) oxidoreductase 0.0452 0.2504 0.8763
Schistosoma mansoni aldo-keto reductase 0.0452 0.2504 0.5098
Trichomonas vaginalis glucosylceramidase, putative 0.0351 0.187 0.5844
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0452 0.2504 0.5098
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.0664 0.0664
Trichomonas vaginalis aldo-keto reductase, putative 0.0452 0.2504 0.8513
Schistosoma mansoni potassium channel beta 0.0131 0.048 0.0978
Echinococcus multilocularis tar DNA binding protein 0.0194 0.0881 0.0881
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0452 0.2504 0.8513
Brugia malayi Glycosyl hydrolases family 31 protein 0.016 0.0664 0.2325
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1882 0.5894
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1882 0.5894
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0131 0.048 0.1681
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.014 0.0538 0.1882
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1882 0.5894
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.1756 0.5368
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.4912 1
Plasmodium vivax aldehyde reductase, putative 0.0131 0.048 0.5
Loa Loa (eye worm) RNA binding protein 0.0194 0.0881 0.3082
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0189 0.0848 0.1727
Echinococcus granulosus microtubule associated protein 2 0.0833 0.4912 1
Mycobacterium leprae Conserved hypothetical protein 0.0321 0.1679 0.5922
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0452 0.2504 0.2504
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1882 0.5894
Trichomonas vaginalis aldo-keto reductase, putative 0.0452 0.2504 0.8513
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0452 0.2504 0.8763
Trichomonas vaginalis glucosylceramidase, putative 0.0508 0.2858 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0452 0.2504 0.8513
Loa Loa (eye worm) potassium voltage-gated channel subfamily Q member 5 0.0065 0.0066 0.0231
Schistosoma mansoni tar DNA-binding protein 0.0194 0.0881 0.1793
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.014 0.0538 0.1882
Loa Loa (eye worm) oxidoreductase 0.0452 0.2504 0.8763
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0452 0.2504 0.5098
Echinococcus granulosus tar DNA binding protein 0.0194 0.0881 0.1793
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0452 0.2504 0.8513
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.0664 0.0664
Schistosoma mansoni hypothetical protein 0.0344 0.1826 0.3717
Trichomonas vaginalis aldo-keto reductase, putative 0.0452 0.2504 0.8513
Schistosoma mansoni tar DNA-binding protein 0.0194 0.0881 0.1793
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0452 0.2504 0.5098
Mycobacterium tuberculosis Probable oxidoreductase 0.0452 0.2504 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0236 0.1141 0.3266
Echinococcus multilocularis aldo keto reductase 0.0452 0.2504 0.2504
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.1882 0.6924
Echinococcus granulosus aldo keto reductase 0.0452 0.2504 0.5098
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0194 0.0881 0.3082
Mycobacterium ulcerans oxidoreductase 0.0452 0.2504 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0452 0.2504 1
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.0145 0.0568 0.1157
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0452 0.2504 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0116 0.0387 0.0789
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0452 0.2504 0.5098
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.1882 0.6924
Loa Loa (eye worm) hypothetical protein 0.0452 0.2504 0.8763
Brugia malayi NADH-dependent xylose reductase 0.0131 0.048 0.1681
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0452 0.2504 0.2504
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1882 0.5894
Echinococcus granulosus lysosomal alpha glucosidase 0.016 0.0664 0.1352
Onchocerca volvulus Glucosylceramidase homolog 0.0333 0.1756 0.6699
Onchocerca volvulus 0.0452 0.2504 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.0743 0.1297
Trichomonas vaginalis aldo-keto reductase, putative 0.0452 0.2504 0.8513
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0452 0.2504 0.5098
Toxoplasma gondii aldose reductase, putative 0.0452 0.2504 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.014 0.0538 0.1095
Trichomonas vaginalis glucosylceramidase, putative 0.0508 0.2858 1
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.0145 0.0568 0.1157
Echinococcus granulosus potassium voltage gated channel subfamily KQT 0.0065 0.0066 0.0134
Loa Loa (eye worm) voltage-gated potassium channel 0.0142 0.0553 0.1934
Schistosoma mansoni lipoxygenase 0.0081 0.0167 0.034
Schistosoma mansoni lipoxygenase 0.0116 0.0387 0.0789
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0508 0.2858 1
Echinococcus granulosus hypothetical protein 0.0452 0.2504 0.5098
Loa Loa (eye worm) hypothetical protein 0.0104 0.0313 0.1094
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0452 0.2504 0.5098
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0452 0.2504 0.5098
Brugia malayi TAR-binding protein 0.0194 0.0881 0.3082
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0452 0.2504 0.8763
Giardia lamblia Aldose reductase 0.0452 0.2504 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0131 0.048 0.0978
Trichomonas vaginalis aldo/keto reductase, putative 0.0452 0.2504 0.8513
Loa Loa (eye worm) hypothetical protein 0.0065 0.0066 0.0231
Trichomonas vaginalis glucosylceramidase, putative 0.0508 0.2858 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0152 0.0617 0.2159
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1882 0.5894
Schistosoma mansoni tar DNA-binding protein 0.0194 0.0881 0.1793
Schistosoma mansoni alpha-glucosidase 0.0138 0.0524 0.1066
Trichomonas vaginalis aldo-keto reductase, putative 0.0452 0.2504 0.8513
Loa Loa (eye worm) oxidoreductase 0.0452 0.2504 0.8763
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0152 0.0617 0.2159
Onchocerca volvulus 0.0452 0.2504 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0452 0.2504 0.2504
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0452 0.2504 0.2504
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.014 0.0538 0.1095
Trichomonas vaginalis aldo/keto reductase, putative 0.0452 0.2504 0.8513
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.1882 0.5
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0131 0.048 0.1681
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0452 0.2504 0.2504
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0452 0.2504 0.8763
Plasmodium falciparum aldehyde reductase, putative 0.0131 0.048 0.5
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0189 0.0848 0.0848
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0452 0.2504 0.8763
Loa Loa (eye worm) hypothetical protein 0.0065 0.0066 0.0231
Trichomonas vaginalis aldo-keto reductase, putative 0.0452 0.2504 0.8513
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.014 0.0538 0.1095
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.016 0.0664 0.2325
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.1756 0.5368
Onchocerca volvulus 0.0452 0.2504 1
Trypanosoma brucei aldo-keto reductase, putative 0.0452 0.2504 1
Echinococcus granulosus voltage gated potassium channel subunit 0.0131 0.048 0.0978
Schistosoma mansoni hypothetical protein 0.0292 0.1496 0.3046
Echinococcus granulosus aldo keto reductase 0.0452 0.2504 0.5098
Entamoeba histolytica aldose reductase, putative 0.0452 0.2504 1
Onchocerca volvulus 0.0452 0.2504 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0452 0.2504 1
Brugia malayi RNA recognition motif domain containing protein 0.0194 0.0881 0.3082
Trichomonas vaginalis glucosylceramidase, putative 0.0508 0.2858 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0452 0.2504 0.2504
Echinococcus granulosus aldo keto reductase 0.0452 0.2504 0.5098
Loa Loa (eye worm) oxidoreductase 0.0452 0.2504 0.8763
Trichomonas vaginalis glucosylceramidase, putative 0.0351 0.187 0.5844
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0508 0.2858 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.0743 0.1297
Echinococcus multilocularis aldo keto reductase 0.0452 0.2504 0.2504
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.014 0.0538 0.0538
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.1756 0.5368
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0452 0.2504 0.2504
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.0743 0.1297
Leishmania major aldo-keto reductase-like protein 0.0452 0.2504 1
Schistosoma mansoni hypothetical protein 0.0344 0.1826 0.3717
Schistosoma mansoni tar DNA-binding protein 0.0194 0.0881 0.1793
Trichomonas vaginalis aldo/keto reductase, putative 0.0452 0.2504 0.8513
Echinococcus multilocularis aldehyde reductase 0.0321 0.1679 0.1679
Schistosoma mansoni alpha-glucosidase 0.0138 0.0524 0.1066
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0452 0.2504 0.2504
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0116 0.0387 0.0387
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0452 0.2504 0.5098

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.
 
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

16 literature references were collected for this gene.

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