Detailed information for compound 1149055

Basic information

Technical information
  • TDR Targets ID: 1149055
  • Name: 5-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazi n-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxy phenyl)-2-propan-2-ylpentanenitrile
  • MW: 548.723 | Formula: C30H44N8O2
  • H donors: 3 H acceptors: 4 LogP: 5.67 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCNc1nc(nc(n1)NCC=C)N1CCC(CC1)NCCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N
  • InChi: 1S/C30H44N8O2/c1-7-15-33-27-35-28(34-16-8-2)37-29(36-27)38-18-12-24(13-19-38)32-17-9-14-30(21-31,22(3)4)23-10-11-25(39-5)26(20-23)40-6/h7-8,10-11,20,22,24,32H,1-2,9,12-19H2,3-6H3,(H2,33,34,35,36,37)
  • InChiKey: OACFJGMVFCPRHB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-[[1-[4,6-bis(allylamino)-1,3,5-triazin-2-yl]-4-piperidyl]amino]-2-(3,4-dimethoxyphenyl)-2-isopropyl-pentanenitrile
  • 5-[[1-[4,6-bis(allylamino)-1,3,5-triazin-2-yl]-4-piperidinyl]amino]-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile
  • 5-[[1-[4,6-bis(allylamino)-s-triazin-2-yl]-4-piperidyl]amino]-2-(3,4-dimethoxyphenyl)-2-isopropyl-valeronitrile
  • 5-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-yl-pentanenitrile

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
Entamoeba histolytica hypothetical protein 0.0042 0.023 1
Echinococcus multilocularis zinc finger protein 0.0044 0.0297 0.0178
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0137 0.3157 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0134 0.3086 0.3001
Entamoeba histolytica hypothetical protein 0.0042 0.023 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.3852 0.3776
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.023 0.023
Schistosoma mansoni hypothetical protein 0.0046 0.0371 0.0371
Brugia malayi PHD-finger family protein 0.0056 0.0668 0.1238
Brugia malayi RNA, U transporter 1 0.0096 0.1884 0.4297
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0081 0.1434 0.1328
Loa Loa (eye worm) inositol-1 0.004 0.0176 0.0055
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0038 0.0122 0.0122
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0036 0.0046 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0051 0.0504 0.0386
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.0176 0.0055
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0176 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.1604 0.15
Schistosoma mansoni hypothetical protein 0.0042 0.023 0.023
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.023 0.0109
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0137 0.3157 1
Schistosoma mansoni aldehyde dehydrogenase 0.0137 0.3157 0.3157
Entamoeba histolytica hypothetical protein 0.0042 0.023 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0038 0.0122 0.0122
Schistosoma mansoni hypothetical protein 0.0359 1 1
Brugia malayi hypothetical protein 0.0042 0.023 0.0134
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0176 0.5
Schistosoma mansoni inositol monophosphatase 0.004 0.0176 0.0176
Loa Loa (eye worm) hypothetical protein 0.0096 0.1901 0.1801
Toxoplasma gondii aldehyde dehydrogenase 0.0137 0.3157 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0359 1 1
Entamoeba histolytica hypothetical protein 0.0042 0.023 1
Loa Loa (eye worm) bromodomain containing protein 0.004 0.0165 0.0043
Brugia malayi Bromodomain containing protein 0.0086 0.1599 0.358
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0176 0.5
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.0176 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0081 0.1434 0.1328
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0137 0.3157 0.3073
Loa Loa (eye worm) hypothetical protein 0.0092 0.1768 0.1666
Echinococcus granulosus fetal alzheimer antigen falz 0.0051 0.0504 0.0386
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0137 0.3157 0.3073
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.023 0.0109
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0051 0.0504 0.0504
Echinococcus multilocularis snurportin 1 0.0359 1 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0038 0.0122 0.0122
Mycobacterium ulcerans aldehyde dehydrogenase 0.0137 0.3157 1
Brugia malayi Bromodomain containing protein 0.0169 0.415 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0176 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0176 0.0559
Schistosoma mansoni bromodomain containing protein 0.0143 0.3335 0.3335
Mycobacterium ulcerans aldehyde dehydrogenase 0.0137 0.3157 1
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.0176 0.5
Schistosoma mansoni inositol monophosphatase 0.004 0.0176 0.0176
Schistosoma mansoni zinc finger protein 0.0044 0.0297 0.0297
Schistosoma mansoni aldehyde dehydrogenase 0.0137 0.3157 0.3157
Echinococcus granulosus inositol monophosphatase 1 0.004 0.0176 0.0055
Loa Loa (eye worm) PHD-finger family protein 0.0046 0.0371 0.0252
Mycobacterium ulcerans aldehyde dehydrogenase 0.0137 0.3157 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0176 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0134 0.3086 0.3001
Echinococcus granulosus zinc finger protein 0.0044 0.0297 0.0178
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0038 0.0122 0.0122

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.

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