Detailed information for compound 579249

Basic information

Technical information
  • TDR Targets ID: 579249
  • Name: 11,20,26-tris(2-aminoethyl)-17-benzyl-2-(hydr oxymethyl)-5,14-diisobutyl-8-isopropyl-23,30- disec-butyl-31-oxa-3,6,9,12,15,18,21,24,27-no nazacyclohentriacontane-1,4,7,10,13,16,19,22, 25,28-decone
  • MW: 1101.38 | Formula: C54H92N12O12
  • H donors: 13 H acceptors: 11 LogP: 2.47 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCC1NC(=O)C(NC(=O)C(CCN)NC(=O)CC(OC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)Cc1ccccc1)CC(C)C)CCN)C(C)C)CC(C)C)C(CC)C)C(CC)C
  • InChi: 1S/C54H92N12O12/c1-11-32(9)42-27-43(68)58-35(18-21-55)47(70)66-45(33(10)12-2)53(76)60-36(19-22-56)46(69)62-40(26-34-16-14-13-15-17-34)51(74)61-38(24-29(3)4)49(72)59-37(20-23-57)48(71)65-44(31(7)8)52(75)63-39(25-30(5)6)50(73)64-41(28-67)54(77)78-42/h13-17,29-33,35-42,44-45,67H,11-12,18-28,55-57H2,1-10H3,(H,58,68)(H,59,72)(H,60,76)(H,61,74)(H,62,69)(H,63,75)(H,64,73)(H,65,71)(H,66,70)
  • InChiKey: NPQJTPHMCZYCNP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 11,20,26-tris(2-azanylethyl)-23,30-di(butan-2-yl)-2-(hydroxymethyl)-5,14-bis(2-methylpropyl)-17-(phenylmethyl)-8-propan-2-yl-31-oxa-3,6,9,12,15,18,21,24,27-nonazacyclohentriacontane-1,4,7,10,13,16,19,22,25,28-decone
  • 11,20,26-tris(2-aminoethyl)-17-benzyl-5,14-diisobutyl-8-isopropyl-2-methylol-23,30-disec-butyl-31-oxa-3,6,9,12,15,18,21,24,27-nonazacyclohentriacontane-1,4,7,10,13,16,19,22,25,28-pentaquinone
  • 11,20,26-tris(2-aminoethyl)-17-benzyl-23,30-di(butan-2-yl)-2-(hydroxymethyl)-5,14-bis(2-methylpropyl)-8-propan-2-yl-31-oxa-3,6,9,12,15,18,21,24,27-nonazacyclohentriacontane-1,4,7,10,13,16,19,22,25,28-decone
  • permetin A
  • 12,21,27-tris(2-aminoethyl)-24,31-di(butan-2-yl)-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-18-(phenylmethyl)-9-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
  • 12,21,27-tris(2-aminoethyl)-3-(hydroxymethyl)-6,15-diisobutyl-9-isopropyl-18-(phenylmethyl)-24,31-disec-butyl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
  • 12,21,27-tris(2-aminoethyl)-18-(benzyl)-6,15-diisobutyl-9-isopropyl-3-methylol-24,31-disec-butyl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-pentaquinone
  • 71888-70-5
  • 9-L-Serinepolypeptin A
  • BRN 5801301
  • NLF-II
  • Permycin A
  • Polypeptin A, 9-L-serine

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
Loa Loa (eye worm) hypothetical protein 0.004 0.0145 0.0394
Loa Loa (eye worm) hypothetical protein 0.004 0.0145 0.0394
Loa Loa (eye worm) blistered cuticle protein 3 0.004 0.0145 0.0394
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.0513 0.1306
Echinococcus multilocularis fatty acid binding protein FABP2 0.0069 0.0324 0.0238
Brugia malayi CHE-14 protein 0.0041 0.015 0.0312
Onchocerca volvulus Peroxidase homolog 0.004 0.0145 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0145 0.0394
Loa Loa (eye worm) hypothetical protein 0.0041 0.015 0.0409
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0181 0.0231
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0112 0.0059
Schistosoma mansoni peroxidasin 0.004 0.0145 0.0141
Brugia malayi Animal haem peroxidase family protein 0.004 0.0145 0.0297
Echinococcus granulosus Niemann Pick C1 protein 0.0096 0.0495 0.1009
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0305 0.1804 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0112 0.0024
Entamoeba histolytica hypothetical protein 0.0035 0.0112 0.1641
Loa Loa (eye worm) hypothetical protein 0.0023 0.0037 0.01
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0181 0.0231
Brugia malayi Animal haem peroxidase family protein 0.004 0.0145 0.0297
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0293 0.0507
Loa Loa (eye worm) hypothetical protein 0.0051 0.0209 0.0567
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0181 0.0492
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0181 0.0094
Echinococcus multilocularis muscleblind protein 1 0.0146 0.0807 0.0726
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0037 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.0316 0.0859
Echinococcus granulosus tar DNA binding protein 0.0064 0.0293 0.0507
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0181 0.0094
Echinococcus granulosus muscleblind protein 0.0146 0.0807 0.1783
Echinococcus multilocularis microtubule associated protein 2 0.0675 0.4123 0.4071
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0293 0.0507
Loa Loa (eye worm) hypothetical protein 0.0023 0.0037 0.01
Brugia malayi Muscleblind-like protein 0.0146 0.0807 0.2114
Echinococcus granulosus fatty acid binding protein, adipocyte 0.0069 0.0324 0.0584
Loa Loa (eye worm) hypothetical protein 0.0146 0.0807 0.2193
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0181 0.0396
Echinococcus granulosus expressed conserved protein 0.009 0.0458 0.0918
Echinococcus multilocularis muscleblind protein 0.0146 0.0807 0.0726
Loa Loa (eye worm) hypothetical protein 0.004 0.0145 0.0394
Entamoeba histolytica hypothetical protein 0.0035 0.0112 0.1641
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0293 0.0507
Echinococcus granulosus Protein patched homolog 1 0.0041 0.015 0.0155
Schistosoma mansoni fatty acid binding protein 0.0175 0.0989 0.2232
Echinococcus multilocularis Niemann Pick C1 protein 0.0138 0.0754 0.0672
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0088 0.0141
Loa Loa (eye worm) hypothetical protein 0.0146 0.0807 0.2193
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0144 0.0797 0.4299
Loa Loa (eye worm) RNA binding protein 0.0064 0.0293 0.0795
Onchocerca volvulus Chorion peroxidase homolog 0.004 0.0145 1
Schistosoma mansoni hypothetical protein 0.004 0.0141 0.0132
Schistosoma mansoni hypothetical protein 0.004 0.0141 0.0132
Toxoplasma gondii hypothetical protein 0.0049 0.02 0.5
Loa Loa (eye worm) lipocalin/cytosolic fatty-acid binding protein family protein 0.0604 0.3681 1
Schistosoma mansoni microtubule-associated protein tau 0.0675 0.4123 1
Leishmania major mitochondrial DNA polymerase beta 0.0305 0.1804 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0145 0.0394
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0037 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0145 0.0394
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0305 0.1804 1
Brugia malayi hypothetical protein 0.004 0.0145 0.0297
Entamoeba histolytica hypothetical protein 0.0035 0.0112 0.1641
Mycobacterium tuberculosis Conserved hypothetical protein 0.0161 0.0899 1
Loa Loa (eye worm) animal heme peroxidase 0.004 0.0145 0.0394
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0096 0.0495 1
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.0316 0.0767
Brugia malayi Lipocalin / cytosolic fatty-acid binding protein family protein 0.0604 0.3681 1
Echinococcus multilocularis protein dispatched 1 0.0047 0.0187 0.01
Loa Loa (eye worm) hypothetical protein 0.004 0.0145 0.0394
Loa Loa (eye worm) hypothetical protein 0.004 0.0145 0.0394
Loa Loa (eye worm) hypothetical protein 0.0099 0.0513 0.1393
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0293 0.0702
Schistosoma mansoni hypothetical protein 0.0068 0.0316 0.0566
Onchocerca volvulus Peroxidasin homolog 0.004 0.0145 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0495 0.1345
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0144 0.0797 0.3871
Echinococcus granulosus microtubule associated protein 2 0.0675 0.4123 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0037 0.0409
Schistosoma mansoni hypothetical protein 0.004 0.0141 0.0132
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.015 0.0409
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0293 0.0206
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0037 0.0409
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.0513 0.1393
Schistosoma mansoni hypothetical protein 0.004 0.0141 0.0132
Onchocerca volvulus 0.004 0.0145 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0112 0.0059
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0144 0.0797 0.3871
Schistosoma mansoni fatty acid binding protein 0.0175 0.0989 0.2232
Onchocerca volvulus 0.004 0.0145 1
Echinococcus multilocularis fatty acid binding protein FABP2 0.0175 0.0989 0.0909
Onchocerca volvulus Peroxidasin homolog 0.004 0.0145 1
Loa Loa (eye worm) animal heme peroxidase 0.004 0.0145 0.0394
Echinococcus multilocularis protein patched 0.0041 0.015 0.0063
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0052 0.0219 0.0358
Echinococcus multilocularis peroxidasin 0.004 0.0145 0.0057
Brugia malayi Blistered cuticle protein 3 0.004 0.0145 0.0297
Echinococcus granulosus fatty acid binding protein FABP2 0.0175 0.0989 0.2232
Brugia malayi hypothetical protein 0.0035 0.0112 0.0206
Loa Loa (eye worm) hypothetical protein 0.004 0.0145 0.0394
Echinococcus granulosus fatty acid binding protein FABP2 0.0069 0.0324 0.0584
Loa Loa (eye worm) animal heme peroxidase 0.004 0.0145 0.0394
Plasmodium falciparum acyl-CoA synthetase 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0145 0.0394
Echinococcus granulosus peroxidasin 0.004 0.0145 0.0141
Entamoeba histolytica hypothetical protein 0.0035 0.0112 0.1641
Echinococcus granulosus fatty acid binding protein FABP2 0.0175 0.0989 0.2232
Brugia malayi Niemann-Pick C1 protein precursor 0.0096 0.0495 0.1258
Brugia malayi Animal haem peroxidase family protein 0.004 0.0145 0.0297
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0037 0.0409
Loa Loa (eye worm) animal heme peroxidase 0.004 0.0145 0.0394
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0037 0.0409
Echinococcus granulosus Niemann Pick C1 protein 0.0138 0.0754 0.1651
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0037 0.0409
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.015 0.0155
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0293 0.0795
Loa Loa (eye worm) hypothetical protein 0.004 0.0145 0.0394
Echinococcus multilocularis expressed conserved protein 0.009 0.0458 0.0374
Schistosoma mansoni patched 1 0.0041 0.015 0.0155
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0037 0.0409
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0037 0.0409
Onchocerca volvulus Peroxidase homolog 0.004 0.0145 1
Brugia malayi Animal haem peroxidase family protein 0.004 0.0145 0.0297
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.015 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0305 0.1804 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0145 0.0394
Loa Loa (eye worm) hypothetical protein 0.004 0.0145 0.0394
Mycobacterium ulcerans hypothetical protein 0.0161 0.0899 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0037 0.0409
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0293 0.0507
Brugia malayi Peroxidasin 0.004 0.0145 0.0297
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0088 0.0239
Onchocerca volvulus Dual oxidase homolog 0.004 0.0145 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0098 0.0504 0.1032
Loa Loa (eye worm) hypothetical protein 0.0023 0.0037 0.01
Brugia malayi RNA binding protein 0.0064 0.0293 0.0702
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0181 0.0231
Brugia malayi TAR-binding protein 0.0064 0.0293 0.0702
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0293 0.0507
Mycobacterium ulcerans hypothetical protein 0.0023 0.0037 0.0409
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0181 0.0231
Echinococcus multilocularis fatty acid binding protein FABP2 0.0175 0.0989 0.0909
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0088 0.0141
Loa Loa (eye worm) hypothetical protein 0.004 0.0145 0.0394
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0293 0.0795
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.0513 0.1306
Schistosoma mansoni peroxidasin 0.004 0.0145 0.0141
Onchocerca volvulus 0.004 0.0145 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0096 0.0495 0.0411
Schistosoma mansoni hypothetical protein 0.0035 0.0112 0.0059
Loa Loa (eye worm) hypothetical protein 0.0031 0.0088 0.0239
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0181 0.0231
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0037 0.0409
Brugia malayi Animal haem peroxidase family protein 0.004 0.0145 0.0297
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.015 0.0063

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

No literature references available for this target.

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