Detailed information for compound 1570139

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2382.67 | Formula: C110H168N26O33
  • H donors: 33 H acceptors: 34 LogP: -8.94 Rotable bonds: 97
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)Cc1ccc(cc1)O)[C@H](O)C)Cc1ccccc1)C)CC(C)C)CCC(=O)N)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)N)Cc1ccc(cc1)O)Cc1cnc[nH]1)CC(C)C)C)CCCCN)CC(=O)N)CCC(=O)O)CC(=O)O
  • InChi: 1S/C110H168N26O33/c1-15-57(10)89(135-92(150)59(12)119-98(156)73(42-54(4)5)127-102(160)78(47-65-51-116-52-117-65)128-100(158)75(131-106(164)87(115)60(13)137)45-63-27-31-66(139)32-28-63)108(166)134-88(56(8)9)107(165)123-69(26-20-22-40-112)94(152)129-79(48-83(114)142)103(161)122-71(36-38-84(143)144)96(154)130-80(49-85(145)146)104(162)120-68(25-19-21-39-111)93(151)126-74(43-55(6)7)99(157)121-70(35-37-82(113)141)95(153)125-72(41-53(2)3)97(155)118-58(11)91(149)124-77(44-62-23-17-16-18-24-62)105(163)136-90(61(14)138)109(167)132-76(46-64-29-33-67(140)34-30-64)101(159)133-81(110(168)169)50-86(147)148/h16-18,23-24,27-34,51-61,68-81,87-90,137-140H,15,19-22,25-26,35-50,111-112,115H2,1-14H3,(H2,113,141)(H2,114,142)(H,116,117)(H,118,155)(H,119,156)(H,120,162)(H,121,157)(H,122,161)(H,123,165)(H,124,149)(H,125,153)(H,126,151)(H,127,160)(H,128,158)(H,129,152)(H,130,154)(H,131,164)(H,132,167)(H,133,159)(H,134,166)(H,135,150)(H,136,163)(H,143,144)(H,145,146)(H,147,148)(H,168,169)/t57-,58-,59-,60+,61+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,87-,88-,89-,90-/m0/s1
  • InChiKey: FHELDABXNVNWOP-STKBHBHGSA-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
Schistosoma mansoni cpg binding protein 0.0029 0.0854 0.3253
Brugia malayi flavodoxin family protein 0.003 0.0916 0.3062
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.1971 0.7511
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.008 0.2624 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0292 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0105 0.0399
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.003 0.0916 0.3033
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.003 0.0916 0.3033
Echinococcus granulosus cytochrome b5 reductase 4 0.0009 0.0172 0.0266
Trypanosoma cruzi cytochrome P450 reductase, putative 0.008 0.2624 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0165 0.0241
Loa Loa (eye worm) FAD binding domain-containing protein 0.008 0.2624 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.008 0.2624 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.003 0.0916 0.084
Schistosoma mansoni cytochrome B5 0.0009 0.0172 0.0654
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0292 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.008 0.2624 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.1745 1
Echinococcus granulosus methionine synthase reductase 0.0049 0.1566 0.5799
Schistosoma mansoni NADPH flavin oxidoreductase 0.004 0.1251 0.4768
Leishmania major p450 reductase, putative 0.008 0.2624 1
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.003 0.0916 0.3033
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.008 0.2624 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.008 0.2624 1
Brugia malayi CXXC zinc finger family protein 0.0029 0.0854 0.2811
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 1 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0143 0.4812 0.5
Trichomonas vaginalis NADPH cytochrome P450, putative 0.003 0.0916 0.084
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0071 0.231 0.2245
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.008 0.2624 1
Loa Loa (eye worm) diaphorase 0.0009 0.0172 0.0025
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0009 0.0172 0.0041
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0009 0.0172 0.0025
Trypanosoma cruzi p450 reductase, putative 0.008 0.2624 1
Brugia malayi FAD binding domain containing protein 0.0049 0.1566 0.5702
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0143 0.4812 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.008 0.2624 1
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.003 0.0916 0.3033
Plasmodium vivax flavodoxin domain containing protein 0.0071 0.231 0.8717
Schistosoma mansoni cpg binding protein 0.003 0.0911 0.347
Toxoplasma gondii flavodoxin domain-containing protein 0.004 0.123 0.6726
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.008 0.2624 0.5285
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.008 0.2624 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 1 1
Schistosoma mansoni diflavin oxidoreductase 0.004 0.123 0.4688
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 1 1
Plasmodium vivax hypothetical protein, conserved 0.003 0.0916 0.3033
Onchocerca volvulus 0.0029 0.0854 1
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0009 0.0172 0.0266
Leishmania major cytochrome P450 reductase, putative 0.0071 0.231 0.8717
Trichomonas vaginalis NADPH cytochrome P450, putative 0.003 0.0916 0.084
Loa Loa (eye worm) hypothetical protein 0.008 0.2624 1
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0009 0.0172 0.0266
Toxoplasma gondii flavodoxin domain-containing protein 0.004 0.123 0.6726
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0143 0.4812 1
Leishmania major hypothetical protein, conserved 0.003 0.0916 0.3033
Echinococcus granulosus cytochrome b5 reductase 4 0.0009 0.0172 0.0266
Brugia malayi diaphorase 0.0009 0.0172 0.0041
Schistosoma mansoni cpg binding protein 0.003 0.0911 0.347
Echinococcus multilocularis cpg binding protein 0.003 0.0911 0.3199
Trichomonas vaginalis NADPH cytochrome P450, putative 0.003 0.0916 0.084
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.008 0.2624 1
Echinococcus multilocularis cytochrome b5 reductase 4 0.0009 0.0172 0.0266
Brugia malayi flavodoxin family protein 0.008 0.2624 1
Trichomonas vaginalis sulfite reductase, putative 0.008 0.2624 0.2563
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0854 0.2799
Plasmodium falciparum nitric oxide synthase, putative 0.008 0.2624 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0165 0.0241
Giardia lamblia Nitric oxide synthase, inducible 0.0071 0.231 0.2175
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.003 0.0916 0.3033
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 1 1
Echinococcus granulosus cpg binding protein 0.003 0.0911 0.3199
Loa Loa (eye worm) flavodoxin family protein 0.003 0.0916 0.3051
Schistosoma mansoni cytochrome P450 reductase 0.008 0.2624 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.008 0.2624 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.008 0.2624 1
Brugia malayi FAD binding domain containing protein 0.008 0.2624 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.003 0.0916 0.3033
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0049 0.1566 0.5966
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.008 0.2624 1
Echinococcus multilocularis methionine synthase reductase 0.0049 0.1566 0.5799
Giardia lamblia Hypothetical protein 0.0071 0.231 0.2175
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0009 0.0172 0.0654
Treponema pallidum fructose-bisphosphate aldolase 0.0292 1 1
Chlamydia trachomatis sulfite reductase 0.0049 0.1566 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0049 0.1566 0.5695
Treponema pallidum flavodoxin 0.003 0.0916 0.0757

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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