Detailed information for compound 1170049

Basic information

Technical information
  • TDR Targets ID: 1170049
  • Name: 3-amino-N-[(2S)-1-[[(3S,6S,7R,10R)-6-(cyclohe xylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl )-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec- 3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-meth ylbutanamide
  • MW: 715.877 | Formula: C37H57N5O9
  • H donors: 5 H acceptors: 6 LogP: 2.34 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CC(N)(C)C)N[C@H](C(=O)N[C@H]1COC(=O)CCC[C@@H](OC(=O)[C@@H]([C@@H](NC1=O)CC1CCCCC1)O)CN1CCOCC1)Cc1ccccc1
  • InChi: 1S/C37H57N5O9/c1-37(2,38)22-31(43)39-29(21-26-12-7-4-8-13-26)34(46)41-30-24-50-32(44)15-9-14-27(23-42-16-18-49-19-17-42)51-36(48)33(45)28(40-35(30)47)20-25-10-5-3-6-11-25/h4,7-8,12-13,25,27-30,33,45H,3,5-6,9-11,14-24,38H2,1-2H3,(H,39,43)(H,40,47)(H,41,46)/t27-,28+,29+,30+,33-/m1/s1
  • InChiKey: ZSPUXSIPYOHJGU-WMPLLBGISA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-amino-N-[(1S)-2-[[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholinomethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]amino]-2-oxo-1-(phenylmethyl)ethyl]-3-methyl-butanamide
  • 3-amino-N-[(1S)-2-[[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholinomethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]amino]-2-oxo-1-(phenylmethyl)ethyl]-3-methylbutanamide
  • 3-amino-N-[(1S)-1-(benzyl)-2-[[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-4,8,14-triketo-10-(morpholinomethyl)-1,9-dioxa-5-azacyclotetradec-3-yl]amino]-2-keto-ethyl]-3-methyl-butyramide
  • 3-amino-N-[(2S)-1-[[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]amino]-1-oxo-3-phenyl-propan-2-yl]-3-methyl-butanamide

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 granulosus inositol monophosphatase 1 0.0042 0.0714 0.0714
Brugia malayi RNA binding protein 0.0065 0.1466 0.6635
Mycobacterium ulcerans hypothetical protein 0.0172 0.4865 1
Leishmania major importin beta-1 subunit, putative 0.0025 0.0188 0.2628
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0172 0.4865 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0188 0.0385
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.1466 0.6635
Echinococcus granulosus ornithine aminotransferase 0.0024 0.0161 0.0161
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0042 0.0714 0.1466
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.1466 0.1466
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0024 0.0161 0.0727
Schistosoma mansoni ran 0.0023 0.0113 0.0113
Entamoeba histolytica Ran family GTPase 0.0023 0.0113 0.1584
Brugia malayi RNA, U transporter 1 0.0089 0.221 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0024 0.0161 0.2252
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0024 0.0161 0.033
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0042 0.0714 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1466 0.1466
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0037 0.0574 0.1179
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0714 1
Brugia malayi Inositol-1 0.0042 0.0714 0.3229
Echinococcus granulosus importin subunit beta 1 0.0031 0.0376 0.0376
Brugia malayi TAR-binding protein 0.0065 0.1466 0.6635
Mycobacterium ulcerans L-lysine aminotransferase 0.0024 0.0161 0.033
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0023 0.0113 0.0512
Plasmodium vivax importin-beta 2, putative 0.0031 0.0376 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0188 0.0385
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0042 0.0714 1
Echinococcus multilocularis snurportin 1 0.0334 1 1
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0023 0.0113 0.3009
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0024 0.0161 0.033
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0172 0.4865 1
Mycobacterium tuberculosis Probable aminotransferase 0.0172 0.4865 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0024 0.0161 0.2252
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.0376 0.5265
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0714 1
Echinococcus multilocularis Aminotransferase class III 0.0024 0.0161 0.0161
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0024 0.0161 0.0161
Leishmania major GTP-binding protein, putative 0.0023 0.0113 0.1584
Entamoeba histolytica hypothetical protein 0.0025 0.0188 0.2628
Trichomonas vaginalis ran, putative 0.0023 0.0113 0.0232
Mycobacterium ulcerans acetylornithine aminotransferase 0.0024 0.0161 0.033
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0334 1 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0024 0.0161 0.033
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0024 0.0161 0.033
Echinococcus granulosus tar DNA binding protein 0.0065 0.1466 0.1466
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0714 1
Echinococcus multilocularis ornithine aminotransferase 0.0024 0.0161 0.0161
Loa Loa (eye worm) inositol-1 0.0042 0.0714 0.0714
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1466 0.1466
Schistosoma mansoni ran 0.0023 0.0113 0.0113
Plasmodium vivax ornithine aminotransferase, putative 0.0024 0.0161 0.4276
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0023 0.0113 0.1584
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0376 0.5265
Schistosoma mansoni inositol monophosphatase 0.0042 0.0714 0.0714
Echinococcus granulosus GTP binding nuclear protein Ran 0.0023 0.0113 0.0113
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0023 0.0113 1
Echinococcus multilocularis ornithine aminotransferase 0.0024 0.0161 0.0161
Loa Loa (eye worm) TAR-binding protein 0.0065 0.1466 0.1466
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0023 0.0113 0.1584
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0714 0.1466
Schistosoma mansoni inositol monophosphatase 0.0042 0.0714 0.0714
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0024 0.0161 0.033
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0188 0.0385
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0376 0.0376
Loa Loa (eye worm) hypothetical protein 0.0031 0.0376 0.0376
Echinococcus multilocularis tar DNA binding protein 0.0065 0.1466 0.1466
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0714 1
Schistosoma mansoni hypothetical protein 0.0334 1 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0024 0.0161 0.5
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0024 0.0161 0.033
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0376 0.5265
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0023 0.0113 0.3009
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0024 0.0161 0.033
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1466 0.1466
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0042 0.0714 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0172 0.4865 1
Brugia malayi Importin beta-1 subunit 0.0031 0.0376 0.17
Echinococcus granulosus Aminotransferase class III 0.0024 0.0161 0.0161
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0037 0.0574 0.0878
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0714 0.1466
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0172 0.4865 1
Schistosoma mansoni importin beta-1 0.0031 0.0376 0.0376
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.0113 0.1584
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0188 0.2628
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0023 0.0113 0.0113
Loa Loa (eye worm) RNA binding protein 0.0065 0.1466 0.1466
Trichomonas vaginalis inositol monophosphatase, putative 0.0042 0.0714 0.1466
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1466 0.1466
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.0113 0.1584
Plasmodium falciparum importin beta, putative 0.0031 0.0376 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1466 0.1466
Plasmodium falciparum ornithine aminotransferase 0.0024 0.0161 0.4276
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0023 0.0113 0.0113
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Echinococcus multilocularis inositol monophosphatase 1 0.0042 0.0714 0.0714
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0024 0.0161 0.033

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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