Detailed information for compound 443933

Basic information

Technical information
  • TDR Targets ID: 443933
  • Name: 2-octadecoxyethyl (2R,3R,4S)-3-acetamido-4-(d iaminomethylideneamino)-2-[(1R,2R)-1,2,3-trih ydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxyl ate
  • MW: 628.841 | Formula: C32H60N4O8
  • H donors: 6 H acceptors: 5 LogP: 6.03 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCCCCCCCCCCCCCCCCOCCOC(=O)C1=C[C@H](NC(=N)N)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C
  • InChi: 1S/C32H60N4O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-42-20-21-43-31(41)27-22-25(36-32(33)34)28(35-24(2)38)30(44-27)29(40)26(39)23-37/h22,25-26,28-30,37,39-40H,3-21,23H2,1-2H3,(H,35,38)(H4,33,34,36)/t25-,26+,28+,29+,30+/m0/s1
  • InChiKey: WCFLNOMIZCJHGF-OTHMCYNBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-octadecoxyethyl (2R,3R,4S)-3-acetamido-4-guanidino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
  • (2R,3R,4S)-3-acetamido-4-guanidino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid 2-octadecoxyethyl ester
  • 2-octadecoxyethyl (2R,3R,4S)-3-acetamido-4-[bis(azanyl)methylideneamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
  • (2R,3R,4S)-3-acetamido-4-guanidino-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid 2-stearyloxyethyl ester

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 0.026 1 1
Loa Loa (eye worm) hypothetical protein 0.026 1 1
Onchocerca volvulus Dual oxidase homolog 0.026 1 0.5
Onchocerca volvulus Peroxidase homolog 0.026 1 0.5
Onchocerca volvulus 0.026 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.026 1 1
Loa Loa (eye worm) hypothetical protein 0.026 1 1
Entamoeba histolytica protein kinase, putative 0.0102 0 0.5
Loa Loa (eye worm) hypothetical protein 0.026 1 1
Loa Loa (eye worm) hypothetical protein 0.026 1 1
Loa Loa (eye worm) animal heme peroxidase 0.026 1 1
Loa Loa (eye worm) hypothetical protein 0.026 1 1
Echinococcus granulosus peroxidasin 0.026 1 1
Loa Loa (eye worm) hypothetical protein 0.026 1 1
Loa Loa (eye worm) hypothetical protein 0.026 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.026 1 0.5
Loa Loa (eye worm) hypothetical protein 0.026 1 1
Loa Loa (eye worm) animal heme peroxidase 0.026 1 1
Loa Loa (eye worm) hypothetical protein 0.026 1 1
Onchocerca volvulus Peroxidasin homolog 0.026 1 0.5
Onchocerca volvulus 0.026 1 0.5
Brugia malayi Peroxidasin 0.026 1 1
Brugia malayi Blistered cuticle protein 3 0.026 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.026 1 1
Brugia malayi Animal haem peroxidase family protein 0.026 1 1
Brugia malayi Animal haem peroxidase family protein 0.026 1 1
Loa Loa (eye worm) hypothetical protein 0.026 1 1
Loa Loa (eye worm) animal heme peroxidase 0.026 1 1
Trichomonas vaginalis AGC family protein kinase 0.0102 0 0.5
Loa Loa (eye worm) hypothetical protein 0.026 1 1
Loa Loa (eye worm) hypothetical protein 0.026 1 1
Echinococcus multilocularis peroxidasin 0.026 1 1
Schistosoma mansoni peroxidasin 0.026 1 1
Onchocerca volvulus Peroxidase homolog 0.026 1 0.5
Trichomonas vaginalis AGC family protein kinase 0.0102 0 0.5
Onchocerca volvulus Peroxidasin homolog 0.026 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.026 1 1
Schistosoma mansoni peroxidasin 0.026 1 1
Loa Loa (eye worm) animal heme peroxidase 0.026 1 1
Onchocerca volvulus 0.026 1 0.5
Trichomonas vaginalis AGC family protein kinase 0.0102 0 0.5
Loa Loa (eye worm) hypothetical protein 0.026 1 1
Brugia malayi Animal haem peroxidase family protein 0.026 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) 0 Survival of mouse at 125 mg/kg, po bid after 5 days ChEMBL. 17611105
Activity (ADMET) 0 Survival of mouse at 62.5 mg/kg, po bid after 5 days ChEMBL. 17611105
Activity (ADMET) 0 Survival of mouse at 31.25 mg/kg, po bid after 5 days ChEMBL. 17611105
Activity (ADMET) 0 Survival of mouse at 62.5 mg/kg, ip bid after 5 days ChEMBL. 17611105
Activity (functional) = 9.1 day Antiviral activity against influenza A/Jingfang/Fm1 (H1N1) infected in mouse assessed as mean survival time of mouse at 31.25 mg/kg, po bid after 2 hrs of viral infection for 5 days ChEMBL. 17611105
Activity (functional) = 10.2 day Antiviral activity against influenza A/Jingfang/Fm1 (H1N1) infected in mouse assessed as mean survival time of mouse at 62.5 mg/kg, po bid after 2 hrs of viral infection for 5 days ChEMBL. 17611105
Activity (functional) = 11.2 day Antiviral activity against influenza A/Jingfang/Fm1 (H1N1) infected in mouse assessed as mean survival time of mouse at 125 mg/kg, po bid after 2 hrs of viral infection for 5 days ChEMBL. 17611105
Activity (functional) = 11.5 day Antiviral activity against influenza A/Jingfang/Fm1 (H1N1) infected in mouse assessed as mean survival time of mouse at 62.5 mg/kg, ip bid after 2 hrs of viral infection for 5 days ChEMBL. 17611105
Activity (ADMET) = 12.5 g Weight change in mouse at 125 mg/kg, po bid after 14 days ChEMBL. 17611105
Activity (ADMET) = 12.5 g Weight change in mouse at 125 mg/kg, po bid after 14 days ChEMBL. 17611105
Activity (ADMET) = 12.7 g Weight change in mouse at 31.25 mg/kg, po bid after 14 days ChEMBL. 17611105
Activity (ADMET) = 12.7 g Weight change in mouse at 31.25 mg/kg, po bid after 14 days ChEMBL. 17611105
Activity (ADMET) = 13.5 g Weight change in mouse at 62.5 mg/kg, po bid after 14 days ChEMBL. 17611105
Activity (ADMET) = 13.5 g Weight change in mouse at 62.5 mg/kg, po bid after 14 days ChEMBL. 17611105
Activity (ADMET) = 13.9 g Weight change in mouse at 62.5 mg/kg, ip bid after 14 days ChEMBL. 17611105
Activity (ADMET) = 13.9 g Weight change in mouse at 62.5 mg/kg, ip bid after 14 days ChEMBL. 17611105
IC50 (functional) = 0.226 uM Antiviral activity against influenza A/Yuefang/243/72 (H3N2) virus in MDCK cells by CPE assay ChEMBL. 17611105
IC50 (functional) = 2.94 uM Antiviral activity against influenza A/Jifang/15/90 (H3N2) virus in MDCK cells by CPE assay ChEMBL. 17611105
IC50 (functional) = 5.89 uM Antiviral activity against influenza A/Hanfang/359/95 (H3N2) virus in MDCK cells by CPE assay ChEMBL. 17611105
IC50 (functional) = 21.8 uM Antiviral activity against influenza B/Sichuan/83/2000 virus in MDCK cells by CPE assay ChEMBL. 17611105
IC50 (functional) = 26.8 uM Antiviral activity against influenza A/Jingfang/262/95(H1N1) virus in MDCK cells by CPE assay ChEMBL. 17611105
IC50 (functional) = 66.6 uM Antiviral activity against influenza B/Jingfang/76/98 in MDCK cells by CPE assay ChEMBL. 17611105
IC50 (functional) = 247 uM Antiviral activity against influenza B/Jifang/13/97 virus in MDCK cells by CPE assay ChEMBL. 17611105
Survival (functional) = 10 % Antiviral activity against influenza A/Jingfang/Fm1 (H1N1) infected in mouse assessed as survival of mouse at 31.25 mg/kg, po bid after 2 hrs of viral infection for 5 days ChEMBL. 17611105
Survival (functional) = 40 % Antiviral activity against influenza A/Jingfang/Fm1 (H1N1) infected in mouse assessed as survival of mouse at 62.5 mg/kg, po bid after 2 hrs of viral infection for 5 days ChEMBL. 17611105
Survival (functional) = 60 % Antiviral activity against influenza A/Jingfang/Fm1 (H1N1) infected in mouse assessed as survival of mouse at 62.5 mg/kg, ip bid after 2 hrs of viral infection for 5 days ChEMBL. 17611105
Survival (functional) = 60 % Antiviral activity against influenza A/Jingfang/Fm1 (H1N1) virus infected in mouse assessed as survival of mouse at 125 mg/kg, po bid after 2 hrs of viral infection for 5 days ChEMBL. 17611105

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

1 literature reference was collected for this gene.

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