Detailed information for compound 337559

Basic information

Technical information
  • TDR Targets ID: 337559
  • Name: [(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3 -b]furan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-meth ylpropyl-[[2-[methyl(3-pyrrolidin-1-ylpropyl) amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]- 1-phenylbutan-2-yl]carbamate
  • MW: 729.949 | Formula: C36H51N5O7S2
  • H donors: 2 H acceptors: 5 LogP: 5.42 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(CN(S(=O)(=O)c1ccc2c(c1)sc(n2)N(CCCN1CCCC1)C)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C
  • InChi: 1S/C36H51N5O7S2/c1-25(2)22-41(50(44,45)27-12-13-29-33(21-27)49-35(37-29)39(3)15-9-18-40-16-7-8-17-40)23-31(42)30(20-26-10-5-4-6-11-26)38-36(43)48-32-24-47-34-28(32)14-19-46-34/h4-6,10-13,21,25,28,30-32,34,42H,7-9,14-20,22-24H2,1-3H3,(H,38,43)/t28-,30-,31+,32-,34+/m0/s1
  • InChiKey: QOOZUVAZLBMAPP-RAJOBRQESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-[[2-[methyl(3-pyrrolidin-1-ylpropyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]propyl]carbamate
  • N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-[[2-[methyl-[3-(1-pyrrolidinyl)propyl]amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]propyl]carbamic acid [(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] ester
  • [(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[methyl(3-pyrrolidin-1-ylpropyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenyl-butan-2-yl]carbamate
  • N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-[[2-[methyl(3-pyrrolidinopropyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]propyl]carbamic acid [(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] ester
  • [(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[5,4-b]furan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(methyl-(3-pyrrolidin-1-ylpropyl)amino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
  • [(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[5,4-b]furan-3-yl] N-[(1S,2R)-2-hydroxy-3-[isobutyl-[[2-(methyl-(3-pyrrolidin-1-ylpropyl)amino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-(phenylmethyl)propyl]carbamate
  • N-[(1S,2R)-2-hydroxy-3-[isobutyl-[[2-(methyl-(3-1-pyrrolidinylpropyl)amino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-(phenylmethyl)propyl]carbamic acid [(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[5,4-b]furan-3-yl] ester
  • N-[(1S,2R)-1-(benzyl)-2-hydroxy-3-[isobutyl-[[2-(methyl-(3-pyrrolidin-1-ylpropyl)amino)-1,3-benzothiazol-6-yl]sulfonyl]amino]propyl]carbamic acid [(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[5,4-b]furan-3-yl] ester
  • [(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[5,4-b]furan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(methyl-(3-pyrrolidin-1-ylpropyl)amino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenyl-butan-2-yl]carbamate
  • (3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl (1S,2R)-1-benzyl-2-hydroxy-3-{isobutyl[(2-{methyl[3-(1-pyrrolidinyl)propyl]amino}-1,3-benzothiazol-6-yl)sulfonyl]amino}propylcarbamate
  • AIDS-181423
  • AIDS181423

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 neutral amino acid transporter excitatory amino acid transporter 0.0123 0.4519 0.4519
Echinococcus multilocularis neutral amino acid transporter A 0.0123 0.4519 0.4519
Schistosoma mansoni hypothetical protein 0.0179 0.8234 1
Echinococcus multilocularis kinesin family 1 0.0206 1 1
Treponema pallidum glutamate transporter 0.0055 0 0.5
Echinococcus multilocularis excitatory amino acid transporter 2 0.0123 0.4519 0.4519
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0123 0.4519 0.5
Loa Loa (eye worm) excitatory amino acid transporter 0.0123 0.4519 0.5
Echinococcus multilocularis excitatory amino acid transporter 3 0.0123 0.4519 0.4519
Echinococcus multilocularis neutral amino acid transporter A 0.0123 0.4519 0.4519
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0123 0.4519 0.5489
Chlamydia trachomatis glutamate symporter 0.0123 0.4519 1
Echinococcus multilocularis neutral amino acid transporter A 0.0123 0.4519 0.4519
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0123 0.4519 0.4519
Brugia malayi Excitatory amino acid transporter 0.0123 0.4519 0.5
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0123 0.4519 0.5
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0123 0.4519 0.5
Treponema pallidum glutamate/aspartate transporter 0.0055 0 0.5
Echinococcus multilocularis Excitatory amino acid transporter 0.0123 0.4519 0.4519
Echinococcus multilocularis Excitatory amino acid transporter 0.0123 0.4519 0.4519
Echinococcus multilocularis excitatory amino acid transporter 2 0.0123 0.4519 0.4519

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5.52 uM Protease inhibitory activity of the compound against HIV-1 r13363 mutant strain was determined ChEMBL. 15771440
EC50 (functional) = 6.16 uM Protease inhibitory activity of the compound against HIV-1 r13025 mutant strain was determined ChEMBL. 15771440
EC50 (functional) = 6.81 uM Protease inhibitory activity of the compound against HIV-1 GSS004421 mutant strain was determined ChEMBL. 15771440
EC50 (functional) = 7.36 uM Protease inhibitory activity of the compound against HIV-1 r13034 mutant strain was determined ChEMBL. 15771440
EC50 (functional) = 7.62 uM Protease inhibitory activity of the compound against wild type HIV-1 IIIB was determined ChEMBL. 15771440
pCC50 (functional) = 4.58 uM Toxicity value of the compound against wild type HIV-1 IIIB was determined ChEMBL. 15771440

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.