Detailed information for compound 354571

Basic information

Technical information
  • TDR Targets ID: 354571
  • Name: 2-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[[(3R )-3-aminopyrrolidin-1-yl]methyl]phenyl]-2-flu orophenyl]-5-(trifluoromethyl)pyrazole-3-carb oxamide
  • MW: 579.548 | Formula: C29H25F4N7O2
  • H donors: 3 H acceptors: 3 LogP: 4.24 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: N[C@@H]1CCN(C1)Cc1ccccc1c1ccc(c(c1)F)NC(=O)c1cc(nn1c1ccc2c(c1)c(N)no2)C(F)(F)F
  • InChi: 1S/C29H25F4N7O2/c30-22-11-16(20-4-2-1-3-17(20)14-39-10-9-18(34)15-39)5-7-23(22)36-28(41)24-13-26(29(31,32)33)37-40(24)19-6-8-25-21(12-19)27(35)38-42-25/h1-8,11-13,18H,9-10,14-15,34H2,(H2,35,38)(H,36,41)/t18-/m1/s1
  • InChiKey: YHIZCAWNRNQWMF-GOSISDBHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-2-fluoro-phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
  • 2-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[[(3R)-3-amino-1-pyrrolidinyl]methyl]phenyl]-2-fluorophenyl]-5-(trifluoromethyl)-3-pyrazolecarboxamide
  • 2-(3-azanyl-1,2-benzoxazol-5-yl)-N-[4-[2-[[(3R)-3-azanylpyrrolidin-1-yl]methyl]phenyl]-2-fluoro-phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
  • 2-(3-aminoindoxazen-5-yl)-N-[4-[2-[[(3R)-3-aminopyrrolidino]methyl]phenyl]-2-fluoro-phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
  • 2-(3-aminoindoxazen-5-yl)-N-[4-[2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-2-fluoro-phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor X 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi tyrosyl or methionyl-tRNA synthetase, putative 0.0136 0.12 1
Trypanosoma brucei tyrosyl/methionyl-tRNA synthetase, putative 0.0136 0.12 1
Toxoplasma gondii methionyl-tRNA synthetase 0.0267 0.2601 1
Trichomonas vaginalis methionyl-tRNA synthetase, putative 0.0136 0.12 1
Onchocerca volvulus 0.0024 0 0.5
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0957 1 1
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0821 0.8545 1
Onchocerca volvulus 0.0024 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0821 0.8545 0.9938
Onchocerca volvulus 0.0024 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0136 0.12 1
Mycobacterium tuberculosis Probable phenylalanyl-tRNA synthetase, beta chain PheT 0.0136 0.12 1
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 0.0826 0.8599 1
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0131 0.1146 0.5
Onchocerca volvulus 0.0024 0 0.5
Leishmania major hypothetical protein, conserved 0.0136 0.12 1
Plasmodium falciparum tRNA import protein tRIP 0.0136 0.12 1
Onchocerca volvulus 0.0024 0 0.5
Chlamydia trachomatis methionine--tRNA ligase 0.0821 0.8545 1
Brugia malayi protein ZK524.3 0.0131 0.1146 0.1146
Schistosoma mansoni tyrosyl-tRNA synthetase 0.0136 0.12 0.1404
Chlamydia trachomatis phenylalanine--tRNA ligase subunit beta 0.0136 0.12 0.0072
Echinococcus granulosus aminoacyl tRNA synthase complex interacting 0.0136 0.12 0.1404
Trypanosoma cruzi hypothetical protein, conserved 0.0136 0.12 1
Onchocerca volvulus 0.0024 0 0.5
Mycobacterium ulcerans phenylalanyl-tRNA synthetase subunit beta 0.0136 0.12 1
Echinococcus multilocularis leucyl tRNA synthetase 0.0131 0.1146 0.1342
Loa Loa (eye worm) hypothetical protein 0.0131 0.1146 0.1333
Onchocerca volvulus 0.0024 0 0.5
Toxoplasma gondii tRNA binding domain-containing protein 0.0136 0.12 0.0368
Onchocerca volvulus 0.0024 0 0.5
Onchocerca volvulus 0.0024 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0136 0.12 1
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0821 0.8545 1
Leishmania major hypothetical protein 0.0136 0.12 1
Onchocerca volvulus 0.0024 0 0.5
Onchocerca volvulus 0.0024 0 0.5
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0131 0.1146 0.1333
Onchocerca volvulus 0.0024 0 0.5
Onchocerca volvulus 0.0024 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0136 0.12 1
Schistosoma mansoni methionine-tRNA synthetase 0.0821 0.8545 1
Onchocerca volvulus 0.0024 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0024 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0131 0.1146 0.1333
Trypanosoma cruzi tyrosyl or methionyl-tRNA synthetase, putative 0.0136 0.12 1
Echinococcus multilocularis aminoacyl tRNA synthase complex interacting 0.0136 0.12 0.1404
Schistosoma mansoni methionine-tRNA synthetase 0.0131 0.1146 0.1342
Echinococcus multilocularis tyrosyl tRNA synthetase 0.0136 0.12 0.1404
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0024 0 0.5
Echinococcus multilocularis methionine tRNA synthetase 0.0131 0.1146 0.1342
Treponema pallidum methionyl-tRNA synthetase 0.0957 1 1
Schistosoma mansoni methionyl-tRNA synthetase 0.0136 0.12 0.1404
Schistosoma mansoni leucyl-tRNA synthetase 0.0131 0.1146 0.1342
Echinococcus granulosus tyrosyl tRNA synthetase 0.0136 0.12 0.1404
Trichomonas vaginalis conserved hypothetical protein 0.0136 0.12 1
Brugia malayi methionyl-tRNA synthetase 0.0131 0.1146 0.1146
Onchocerca volvulus 0.0024 0 0.5
Onchocerca volvulus 0.0024 0 0.5
Echinococcus granulosus methionine tRNA synthetase 0.0131 0.1146 0.1342
Wolbachia endosymbiont of Brugia malayi phenylalanyl-tRNA synthetase subunit beta 0.0136 0.12 1
Onchocerca volvulus 0.0024 0 0.5
Plasmodium vivax methionine-tRNA ligase, putative 0.0136 0.12 1
Giardia lamblia Methionyl-tRNA synthetase 0.0136 0.12 1
Leishmania major tyrosyl or methionyl-tRNA synthetase-like protein 0.0136 0.12 1
Trichomonas vaginalis conserved hypothetical protein 0.0136 0.12 1
Trypanosoma brucei tyrosyl-tRNA synthetase, putative 0.0136 0.12 1

Activities

Activity type Activity value Assay description Source Reference
2aPTT (functional) = 12 uM Anticoagulant activity in human plasma by aPTT assay ChEMBL. 16434195
2aPTT (functional) = 12 uM Anticoagulant activity in human plasma by aPTT assay ChEMBL. 16434195
Ki (binding) = 0.52 nM Binding affinity to human factor 10a ChEMBL. 16434195
Ki (binding) = 0.52 nM Binding affinity to human factor 10a ChEMBL. 16434195
permeability (ADMET) = 4.86 ucm/s Permeability in Caco2 cell ChEMBL. 16434195
permeability (ADMET) = 4.86 ucm/s Permeability in Caco2 cell ChEMBL. 16434195

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.

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