Detailed information for compound 583485

Basic information

Technical information
  • TDR Targets ID: 583485
  • Name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminop urin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydr ofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hy droxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-b utanoyl]amino]propanoylamino]ethyl] (2E,4Z)-d eca-2,4-dienethioate
  • MW: 917.752 | Formula: C31H50N7O17P3S
  • H donors: 9 H acceptors: 15 LogP: -2.12 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
  • InChi: 1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1
  • InChiKey: FASAKYLWSRDQOH-IMVFQKDNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2E,4Z)-deca-2,4-dienethioic acid S-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester
  • S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (2E,4Z)-deca-2,4-dienethioate
  • (2E,4Z)-deca-2,4-dienethioic acid S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester
  • S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2E,4Z)-deca-2,4-dienethioate
  • 2,4-decadienoyl-coenzyme A
  • (2E,4Z)-deca-2,4-dienethioic acid S-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester
  • (2E,4Z)-deca-2,4-dienethioic acid S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester
  • 79315-17-6
  • (2-trans,4-cis)-deca-2,4-dienoyl-CoA
  • 2-trans-4-cis-decadienoyl-CoA
  • 3'-phosphoadenosine 5'-{3-[(2R)-4-({3-[(2-{[(2E,4Z)-deca-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
  • CHEBI:29119
  • 2-trans,4-cis-Decadienoyl-CoA
  • Coenzyme A, 17-hydroxy-1-methyl-17-propyl-, (E,Z)-
  • Coenzyme A, 2,4-decadienoyl-

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 ulcerans hypothetical protein 0.0023 0.1149 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.1149 0.5
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0114 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.1149 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.1149 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0114 0.0123
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.1149 0.5
Schistosoma mansoni zinc finger protein 0.0019 0.0435 0.0546
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.1149 0.5
Brugia malayi Bromodomain containing protein 0.0037 0.3667 0.2845
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.1149 1
Schistosoma mansoni hypothetical protein 0.002 0.0618 0.0774
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.736 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.1149 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.1149 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.736 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.1149 1
Schistosoma mansoni bromodomain containing protein 0.0061 0.7978 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.1149 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.1149 0.124
Brugia malayi PHD-finger family protein 0.0024 0.1356 0.0234
Echinococcus granulosus zinc finger protein 0.0019 0.0435 0.0592
Loa Loa (eye worm) hypothetical protein 0.0041 0.4417 0.4769
Loa Loa (eye worm) hypothetical protein 0.0017 0.0114 0.0123
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.1149 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.1149 0.124
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.0106 0.0114
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.3258 0.4427
Echinococcus multilocularis zinc finger protein 0.0019 0.0435 0.0592
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0114 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0114 0.0123
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0947 0.1287
Loa Loa (eye worm) hypothetical protein 0.0017 0.0114 0.0123
Loa Loa (eye worm) hypothetical protein 0.0023 0.1149 0.124
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.1149 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0114 0.0123
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0114 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.1149 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.3679 0.3972
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0947 0.1287
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0947 0.1188
Loa Loa (eye worm) hypothetical protein 0.0068 0.9262 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.4087 0.4413
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0618 0.0667
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.1149 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.1149 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.1149 1
Onchocerca volvulus 0.0023 0.1149 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.1149 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.3258 0.4427

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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