Detailed information for compound 323813

Basic information

Technical information
  • TDR Targets ID: 323813
  • Name: 2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexy l-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol- 5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobut an-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1 -oxobutan-2-yl]carbamate
  • MW: 724.789 | Formula: C34H48F4N8O5
  • H donors: 4 H acceptors: 7 LogP: 6.64 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: FC(C[C@@H](C(=O)NCCc1c(F)cc(cc1F)c1nn[nH]n1)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)OCC(C)C)C1CCCCC1)F
  • InChi: 1S/C34H48F4N8O5/c1-18(2)17-51-34(50)41-29(19(3)4)33(49)46-16-22(20-8-6-5-7-9-20)14-27(46)32(48)40-26(15-28(37)38)31(47)39-11-10-23-24(35)12-21(13-25(23)36)30-42-44-45-43-30/h12-13,18-20,22,26-29H,5-11,14-17H2,1-4H3,(H,39,47)(H,40,48)(H,41,50)(H,42,43,44,45)/t22-,26+,27+,29+/m1/s1
  • InChiKey: DCTIRYQEVHXMIQ-NLALRGLNSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • isobutyl N-[(1S)-1-[(2S,4S)-4-cyclohexyl-2-[[(1S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylcarbamoyl]-3,3-difluoro-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
  • N-[(1S)-1-[[(2S,4S)-4-cyclohexyl-2-[[[(1S)-1-[[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-oxomethyl]-3,3-difluoropropyl]amino]-oxomethyl]-1-pyrrolidinyl]-oxomethyl]-2-methylpropyl]carbamic acid isobutyl ester
  • 2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxo-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-butan-2-yl]carbamate
  • N-[(1S)-1-[(2S,4S)-4-cyclohexyl-2-[[(1S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylcarbamoyl]-3,3-difluoro-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamic acid isobutyl ester
  • AIDS-171107
  • AIDS171107
  • L-Prolinamide, N-[(2-methylpropoxy)carbonyl]-L-valyl-4-cyclohexyl-N-[(1S)-1-[[[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethyl]amino]carbonyl]-3,3-difluoropropyl]-, (4S)-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Hepatitis C virus Hepatitis C virus serine protease, NS3/NS4A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium ulcerans Maf-like protein Hepatitis C virus serine protease, NS3/NS4A   54 aa 44 aa 38.6 %
Trypanosoma brucei hypothetical protein, conserved Hepatitis C virus serine protease, NS3/NS4A   54 aa 55 aa 30.9 %
Schistosoma mansoni hypothetical protein Hepatitis C virus serine protease, NS3/NS4A   54 aa 44 aa 29.5 %
Schistosoma japonicum expressed protein Hepatitis C virus serine protease, NS3/NS4A   54 aa 44 aa 29.5 %
Trypanosoma congolense WD40 repeats, putative Hepatitis C virus serine protease, NS3/NS4A   54 aa 46 aa 28.3 %
Mycobacterium tuberculosis Membrane-associated phospholipase C 2 PlcB Hepatitis C virus serine protease, NS3/NS4A   54 aa 49 aa 32.7 %
Leishmania braziliensis hypothetical protein, conserved Hepatitis C virus serine protease, NS3/NS4A   54 aa 46 aa 26.1 %
Echinococcus granulosus 60S ribosomal protein L8 Hepatitis C virus serine protease, NS3/NS4A   54 aa 48 aa 33.3 %
Toxoplasma gondii hypothetical protein Hepatitis C virus serine protease, NS3/NS4A   54 aa 50 aa 28.0 %
Trypanosoma brucei expression site-associated gene 3 (ESAG3)-like protein Hepatitis C virus serine protease, NS3/NS4A   54 aa 49 aa 28.6 %
Trypanosoma brucei gambiense expression site-associated gene 3 (ESAG3)-like protein, putative Hepatitis C virus serine protease, NS3/NS4A   54 aa 49 aa 28.6 %
Entamoeba histolytica hypothetical protein Hepatitis C virus serine protease, NS3/NS4A   54 aa 52 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0445 1 1
Trichomonas vaginalis cyclin B, putative 0.026 0.2232 1
Giardia lamblia G2/mitotic-specific cyclin B 0.026 0.2232 1
Trypanosoma cruzi cyclin 6, putative 0.026 0.2232 0.5
Loa Loa (eye worm) cyclin domain-containing protein 0.0445 1 1
Leishmania major cyclin 0.026 0.2232 0.5
Trypanosoma cruzi cyclin, putative 0.026 0.2232 0.5
Schistosoma mansoni cyclin B 0.026 0.2232 0.2232
Trichomonas vaginalis cyclins, putative 0.026 0.2232 1
Echinococcus granulosus cyclin B 0.026 0.2232 0.2232
Trichomonas vaginalis cyclin B, putative 0.026 0.2232 1
Trichomonas vaginalis cyclins, putative 0.026 0.2232 1
Plasmodium falciparum cyclin 0.0207 0 0.5
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.026 0.2232 0.5
Trypanosoma cruzi CYC2-like cyclin, putative 0.026 0.2232 0.5
Trypanosoma brucei mitotic cyclin 6 0.026 0.2232 0.5
Echinococcus multilocularis cyclin B 0.026 0.2232 0.2232
Entamoeba histolytica cyclin, putative 0.026 0.2232 1
Trichomonas vaginalis cyclin A, putative 0.026 0.2232 1
Trichomonas vaginalis cyclins, putative 0.026 0.2232 1
Trypanosoma cruzi cyclin, putative 0.026 0.2232 0.5
Trichomonas vaginalis cyclin B, putative 0.026 0.2232 1
Trichomonas vaginalis cyclins, putative 0.026 0.2232 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0445 1 1
Schistosoma mansoni cyclin B3 0.0445 1 1
Onchocerca volvulus 0.026 0.2232 0.5
Trichomonas vaginalis cyclin B, putative 0.026 0.2232 1

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 12.4 uM.h Area under curve of the compound was determined in rats ChEMBL. 15357995
Cl (ADMET) = 9 ml min-1 kg-1 plasma clearence of the compound was determined in rats ChEMBL. 15357995
Ki (binding) = 0.1 uM Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease ChEMBL. 15357995
Ki (binding) = 0.1 uM Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease ChEMBL. 15357995
T1/2 (ADMET) = 74 min Half life of the compound was determined in rats ChEMBL. 15357995
Vdss (ADMET) = 0.15 l kg-1 Volume distribution of the compound was determined in rats ChEMBL. 15357995

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.

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