Detailed information for compound 1402661

Basic information

Technical information
  • TDR Targets ID: 1402661
  • Name: N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2- oxoethyl]-N-(2-methylbutan-2-yl)-N'-(5-methyl -1,2-oxazol-3-yl)butanediamide
  • MW: 486.604 | Formula: C26H38N4O5
  • H donors: 2 H acceptors: 4 LogP: 3.15 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(N(C(CC)(C)C)C(=O)CCC(=O)Nc1noc(c1)C)C(=O)NC(C)(C)C
  • InChi: 1S/C26H38N4O5/c1-9-26(6,7)30(22(32)15-14-21(31)27-20-16-17(2)35-29-20)23(24(33)28-25(3,4)5)18-10-12-19(34-8)13-11-18/h10-13,16,23H,9,14-15H2,1-8H3,(H,28,33)(H,27,29,31)
  • InChiKey: QIOYCQHQOSJGSQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxo-ethyl]-N-(1,1-dimethylpropyl)-N'-(5-methylisoxazol-3-yl)butanediamide
  • N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,1-dimethylpropyl)-N'-(5-methyl-3-isoxazolyl)butanediamide
  • N-tert-amyl-N-[2-(tert-butylamino)-2-keto-1-(4-methoxyphenyl)ethyl]-N'-(5-methylisoxazol-3-yl)succinamide
  • N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxo-ethyl]-N-(2-methylbutan-2-yl)-N'-(5-methyl-1,2-oxazol-3-yl)butanediamide
  • BAS 06264652

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0705 0.2536 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.432 0.239
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.134 0.6669 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0705 0.2536 0.1741
Brugia malayi Carboxyl transferase domain containing protein 0.1787 0.9578 0.5
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0705 0.2536 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0705 0.2536 0.1741
Trypanosoma cruzi acetyl-CoA carboxylase 0.1146 0.5408 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0705 0.2536 0.5
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.134 0.6669 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0705 0.2536 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1787 0.9578 0.5
Chlamydia trachomatis biotin carboxylase 0.064 0.2114 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0705 0.2536 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0705 0.2536 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0705 0.2536 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.0705 0.2536 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.3078 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.