Detailed information for compound 951093

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 812.955 | Formula: C46H52N8O6
  • H donors: 4 H acceptors: 6 LogP: 5.87 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)[C@@H]1CC[C@H](CC1)c1ccc(cc1)c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)NC(=O)OC)c1ccccc1
  • InChi: 1S/C46H52N8O6/c1-59-45(57)51-39(33-11-5-3-6-12-33)43(55)53-25-9-15-37(53)41-47-27-35(49-41)31-21-17-29(18-22-31)30-19-23-32(24-20-30)36-28-48-42(50-36)38-16-10-26-54(38)44(56)40(52-46(58)60-2)34-13-7-4-8-14-34/h3-8,11-14,17-18,21-22,27-28,30,32,37-40H,9-10,15-16,19-20,23-26H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t30-,32-,37-,38-,39+,40+/m0/s1
  • InChiKey: VCENZEHFDKRWOT-RXBVGYOSSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Mycobacterium tuberculosis Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0121 0.0368 0.0331
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0347 0.031
Trypanosoma brucei trypanothione reductase 0.0046 0.0079 0.1696
Loa Loa (eye worm) thymidylate synthase 0.0104 0.0301 0.4471
Echinococcus granulosus serotonin transporter 0.0146 0.0463 1
Plasmodium vivax SET domain protein, putative 0.0029 0.0014 0.0304
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.144 0.5418 0.5401
Loa Loa (eye worm) solute carrier family 6 member 4 0.0146 0.0463 0.687
Mycobacterium tuberculosis Probable reductase 0.0104 0.0303 0.0266
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0146 0.0463 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase 0.0165 0.0537 0.0906
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0128 0.0091
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0128 0.2769
Echinococcus granulosus thymidylate synthase 0.0104 0.0301 0.6508
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0347 0.031
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0038 0.0051 0.1099
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.006 0.0135 0.2007
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.006 0.0135 0.2919
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0079 0.0041
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0049 0.0093 0.2002
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.006 0.0135 0.2919
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.2637 1 1
Brugia malayi Thioredoxin reductase 0.0046 0.0079 0.1167
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0042 0.0066 0.0028
Schistosoma mansoni dihydrofolate reductase 0.0042 0.0066 0.1151
Treponema pallidum undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0165 0.0537 0.2496
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0038 0.0051 0.0013
Echinococcus granulosus dihydrofolate reductase 0.0042 0.0066 0.1421
Mycobacterium tuberculosis Hypothetical protein 0.0049 0.0093 0.0055
Mycobacterium ulcerans undecapaprenyl-phosphate alpha-N-acetylglucosaminyltransferase Rfe 0.006 0.0135 0.0098
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0042 0.0066 0.0028
Loa Loa (eye worm) hypothetical protein 0.0029 0.0014 0.0209
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.0303 0.0266
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.144 0.5418 1
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.144 0.5418 0.5401
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.006 0.0135 0.2919
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0547 0.2 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.0303 0.0266
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.006 0.0135 0.27
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0146 0.0463 1
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.006 0.0135 0.2919
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.006 0.0135 0.2922
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.2637 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0128 0.2545
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0038 0.0051 0.0821
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.0303 0.0266
Plasmodium falciparum glutathione reductase 0.0046 0.0079 0.1696
Brugia malayi Pre-SET motif family protein 0.0029 0.0014 0.0209
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.0303 0.0266
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0547 0.2 1
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0093 0.1189
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0128 0.2772
Onchocerca volvulus 0.0104 0.0301 0.3748
Loa Loa (eye worm) norepinephrine transporter 0.0146 0.0463 0.687
Leishmania major cysteinyl-tRNA synthetase, putative 0.0038 0.0051 0.1099
Onchocerca volvulus 0.0146 0.0463 0.5858
Chlamydia trachomatis dihydrofolate reductase 0.0042 0.0066 0.0076
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.0673 1
Mycobacterium ulcerans thymidylate synthase 0.0104 0.0301 0.0264
Onchocerca volvulus 0.006 0.0135 0.1581
Echinococcus granulosus cysteinyl tRNA synthetase 0.0038 0.0051 0.11
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0038 0.0051 0.0756
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0146 0.0463 1
Toxoplasma gondii thioredoxin reductase 0.0046 0.0079 0.1696
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0038 0.0051 0.1099
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0128 0.2545
Trichomonas vaginalis set domain proteins, putative 0.0229 0.078 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0146 0.0463 0.2113
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0079 0.1167
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0146 0.0463 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0128 0.0091
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.006 0.0135 0.27
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0347 0.031
Loa Loa (eye worm) serotonin transporter b 0.0146 0.0463 0.687
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0347 0.031
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0038 0.0051 0.1099
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0038 0.0051 0.0821
Onchocerca volvulus 0.0038 0.0051 0.0481
Brugia malayi thymidylate synthase 0.0104 0.0301 0.4471
Mycobacterium ulcerans undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0165 0.0537 0.0501
Loa Loa (eye worm) hypothetical protein 0.0038 0.0051 0.0756
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.144 0.5418 0.5401
Plasmodium falciparum thioredoxin reductase 0.0046 0.0079 0.1696
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0014 0.0304
Brugia malayi hypothetical protein 0.0049 0.0093 0.1377
Loa Loa (eye worm) hypothetical protein 0.006 0.0135 0.2007
Onchocerca volvulus 0.0229 0.078 1
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.006 0.0135 0.2919
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0104 0.0301 0.0264
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0038 0.0051 0.11
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.006 0.0135 0.2919
Giardia lamblia Cysteinyl-tRNA synthetase 0.0038 0.0051 0.3766
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0146 0.0463 1
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.006 0.0135 0.1733
Plasmodium vivax cysteine--tRNA ligase, putative 0.0038 0.0051 0.1099
Mycobacterium leprae ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0121 0.0368 0.0331
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.006 0.0135 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.0463 0.687
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0038 0.0051 0.1099
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0104 0.0301 0.6399
Echinococcus granulosus leucyl tRNA synthetase 0.0038 0.0051 0.11
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0128 0.2769
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0146 0.0463 0.687
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.0303 0.0266
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0038 0.0051 0.0756
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0104 0.0301 0.0264
Loa Loa (eye worm) hypothetical protein 0.0146 0.0463 0.687
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0014 0.0305
Plasmodium falciparum cysteine--tRNA ligase 0.0038 0.0051 0.1099
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.006 0.0135 0.2922
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0146 0.0463 1
Chlamydia trachomatis UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase 0.0165 0.0537 0.2496
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0128 0.0091
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0104 0.0303 0.0266
Echinococcus multilocularis serotonin transporter 0.0146 0.0463 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0128 0.0091
Echinococcus multilocularis dihydrofolate reductase 0.0042 0.0066 0.1421
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.006 0.0135 0.2919
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0079 0.1698
Plasmodium vivax glutathione reductase, putative 0.0046 0.0079 0.1696
Loa Loa (eye worm) hypothetical protein 0.0146 0.0463 0.687
Plasmodium falciparum cysteine--tRNA ligase 0.0038 0.0051 0.1099
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0079 0.1696
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0146 0.0463 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0079 0.1698
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.001 0.0217
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0014 0.0305
Brugia malayi Pre-SET motif family protein 0.0201 0.0673 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0079 0.1696
Loa Loa (eye worm) dihydrofolate reductase 0.0042 0.0066 0.0976
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0038 0.0051 0.0653
Brugia malayi glutathione reductase 0.0046 0.0079 0.1167
Brugia malayi dihydrofolate reductase family protein 0.0042 0.0066 0.0976
Brugia malayi Dihydrofolate reductase 0.0042 0.0066 0.0976
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0042 0.0066 0.0028
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0038 0.0051 0.3766
Echinococcus multilocularis thymidylate synthase 0.0104 0.0301 0.6508
Leishmania major trypanothione reductase 0.0046 0.0079 0.1696
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0014 0.0305
Loa Loa (eye worm) glutathione reductase 0.0046 0.0079 0.1167
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.006 0.0135 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0128 0.2772
Schistosoma mansoni sodium/chloride dependent transporter 0.0146 0.0463 1

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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