Detailed information for compound 542031

Basic information

Technical information
  • TDR Targets ID: 542031
  • Name: [(2S,3S,5S,10S,13S,16S,17R)-3-hydroxy-10,13-d imethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-m orpholino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-t etradecahydro-1H-cyclopenta[a]phenanthren-17- yl] acetate
  • MW: 517.764 | Formula: C31H53N2O4+
  • H donors: 1 H acceptors: 2 LogP: 4.74 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)O[C@H]1[C@H](CC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)N1CCOCC1)[N+]1(C)CCCCC1
  • InChi: 1S/C31H53N2O4/c1-21(34)37-29-27(33(4)14-6-5-7-15-33)19-25-23-9-8-22-18-28(35)26(32-12-16-36-17-13-32)20-31(22,3)24(23)10-11-30(25,29)2/h22-29,35H,5-20H2,1-4H3/q+1/t22-,23?,24?,25?,26-,27-,28-,29-,30-,31-/m0/s1
  • InChiKey: DHYOZTTVCWLBTR-JHKQNVCFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • acetic acid [(2S,3S,5S,10S,13S,16S,17R)-3-hydroxy-10,13-dimethyl-16-(1-methyl-1-piperidin-1-iumyl)-2-morpholino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester
  • [(2S,3S,5S,10S,13S,16S,17R)-3-hydroxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate
  • acetic acid [(2S,3S,5S,10S,13S,16S,17R)-3-hydroxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-morpholino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester
  • [(2S,3S,5S,10S,13S,16S,17R)-3-hydroxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
  • Org 9273
  • 135644-85-8
  • Org-9273
  • Piperidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-17-(acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl)-1-methyl-

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
Echinococcus multilocularis tar DNA binding protein 0.0062 0.1602 0.1602
Loa Loa (eye worm) TAR-binding protein 0.0062 0.1602 0.4432
Schistosoma mansoni protein arginine n-methyltransferase 0.0125 0.3603 1
Onchocerca volvulus 0.0114 0.3248 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1602 0.4447
Brugia malayi hypothetical protein 0.0024 0.0425 0.1155
Schistosoma mansoni hypothetical protein 0.0031 0.0632 0.1754
Schistosoma mansoni hypothetical protein 0.0067 0.1766 0.4901
Echinococcus multilocularis GPCR, family 2 0.0031 0.0632 0.0632
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.331 0.9185
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1055 0.2929
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0632 0.0632
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0632 0.1732
Echinococcus multilocularis protein arginine N methyltransferase 7 0.0011 0.001 0.001
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0425 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.1602 0.4432
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1602 0.4447
Loa Loa (eye worm) RNA binding protein 0.0062 0.1602 0.4432
Echinococcus granulosus methyltransferase protein 5 0.0011 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0048 0.1169 0.3226
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1055 0.1055
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0011 0.001 0.5
Brugia malayi MH2 domain containing protein 0.0116 0.331 0.9185
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0011 0.001 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.2743 0.7607
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0425 0.1155
Echinococcus multilocularis tumor protein p63 0.0327 1 1
Schistosoma mansoni hypothetical protein 0.0031 0.0632 0.1754
Loa Loa (eye worm) Carm1-pending protein 0.0125 0.3603 1
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0425 1
Schistosoma mansoni hypothetical protein 0.0011 0.001 0.0027
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.1055 0.291
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0632 0.0632
Echinococcus granulosus tar DNA binding protein 0.0062 0.1602 0.1602
Schistosoma mansoni hypothetical protein 0.0031 0.0632 0.1754
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.2743 0.7607
Entamoeba histolytica hypothetical protein 0.0011 0.001 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0425 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.0632 0.1754
Loa Loa (eye worm) hypothetical protein 0.0098 0.2743 0.7607
Brugia malayi RNA binding protein 0.0062 0.1602 0.4432
Echinococcus granulosus protein arginine N methyltransferase 7 0.0011 0.001 0.001
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1055 0.1055
Loa Loa (eye worm) hypothetical protein 0.0024 0.0425 0.1155
Echinococcus granulosus GPCR family 2 0.0031 0.0632 0.0632
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.1055 0.291
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1055 0.1055
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1602 0.4447
Entamoeba histolytica arginine N-methyltransferase 1, putative 0.0011 0.001 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.2743 0.7607
Toxoplasma gondii histone arginine methyltransferase PRMT4/CARM1 0.0125 0.3603 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1055 0.2929
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0425 1
Brugia malayi Carm1-pending protein 0.0125 0.3603 1
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.1169 0.3245
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1055 0.1055
Loa Loa (eye worm) hypothetical protein 0.0031 0.0632 0.1732
Loa Loa (eye worm) hypothetical protein 0.0067 0.1766 0.4887
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0632 0.1732
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0632 0.0632
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0632 0.1732
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1602 0.4447
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0011 0.001 0.5
Echinococcus granulosus histone arginine methyltransferase CARMER 0.0125 0.3603 0.3603
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1055 0.2929
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.1602 0.4432
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.1766 0.4887
Brugia malayi TAR-binding protein 0.0062 0.1602 0.4432
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0425 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.331 0.9185
Entamoeba histolytica arginine N-methyltransferase protein, putative 0.0011 0.001 0.5
Leishmania major hypothetical protein, conserved 0.0024 0.0425 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0632 0.0632
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1602 0.4447
Echinococcus multilocularis histone arginine methyltransferase CARMER 0.0125 0.3603 0.3603
Brugia malayi hypothetical protein 0.0016 0.0152 0.0396
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0425 0.5

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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