Detailed information for compound 175661

Basic information

Technical information
  • TDR Targets ID: 175661
  • Name: (4S,5R)-5-methyl-4-propyl-4,5-dihydro-1,3-oxa zol-2-amine
  • MW: 142.199 | Formula: C7H14N2O
  • H donors: 1 H acceptors: 0 LogP: 0.95 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]1OC(=N[C@H]1CCC)N
  • InChi: 1S/C7H14N2O/c1-3-4-6-5(2)10-7(8)9-6/h5-6H,3-4H2,1-2H3,(H2,8,9)/t5-,6+/m1/s1
  • InChiKey: PKWLPWWYKVMMNO-RITPCOANSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4S,5R)-5-methyl-4-propyl-4,5-dihydrooxazol-2-amine
  • [(4S,5R)-5-methyl-4-propyl-2-oxazolin-2-yl]amine
  • [(4S,5R)-5-methyl-4-propyl-4,5-dihydrooxazol-2-yl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus nitric oxide synthase 1, neuronal Starlite/ChEMBL References
Mus musculus nitric oxide synthase 2, inducible 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
Plasmodium falciparum nitric oxide synthase, putative 0.0059 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.003 0.4054 0.4054
Brugia malayi FAD binding domain containing protein 0.0059 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0059 1 1
Brugia malayi FAD binding domain containing protein 0.0037 0.5416 0.4655
Loa Loa (eye worm) hypothetical protein 0.0017 0.1424 0.1424
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0059 1 1
Schistosoma mansoni diflavin oxidoreductase 0.0029 0.3963 0.3963
Entamoeba histolytica type A flavoprotein, putative 0.0023 0.26 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0059 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0029 0.3963 0.5
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0037 0.5493 0.4332
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0059 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0059 1 1
Schistosoma mansoni plexin 0.0017 0.1424 0.1424
Loa Loa (eye worm) FAD binding domain-containing protein 0.0037 0.5416 0.5416
Entamoeba histolytica type A flavoprotein, putative 0.0023 0.26 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0029 0.3963 0.5
Echinococcus multilocularis sodium channel protein 0.0037 0.5493 0.4332
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0059 1 1
Brugia malayi flavodoxin family protein 0.0023 0.26 0.1372
Echinococcus granulosus methionine synthase reductase 0.0037 0.5416 0.4236
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0059 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0059 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0037 0.5416 0.5416
Leishmania major p450 reductase, putative 0.0059 1 1
Giardia lamblia Hypothetical protein 0.0052 0.8638 0.5
Leishmania major cytochrome P450 reductase, putative 0.0052 0.8638 0.8159
Trypanosoma cruzi p450 reductase, putative 0.0059 1 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0037 0.5493 0.3908
Echinococcus multilocularis methionine synthase reductase 0.0037 0.5416 0.4236
Schistosoma mansoni cytochrome P450 reductase 0.0059 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0023 0.26 0.5
Loa Loa (eye worm) plexin A 0.002 0.2047 0.2047
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0059 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0059 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0059 1 1
Onchocerca volvulus 0.0017 0.1424 0.5
Echinococcus granulosus sodium channel protein 0.0037 0.5493 0.4332
Brugia malayi plexin A 0.002 0.2047 0.0727
Entamoeba histolytica type A flavoprotein, putative 0.0023 0.26 0.5
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0059 1 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0059 1 1
Loa Loa (eye worm) hypothetical protein 0.0059 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0023 0.26 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0052 0.8638 0.5
Treponema pallidum flavodoxin 0.0023 0.26 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0052 0.8638 0.8159
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0059 1 1
Plasmodium vivax flavodoxin domain containing protein 0.0052 0.8638 0.8159
Loa Loa (eye worm) flavodoxin family protein 0.0023 0.26 0.26
Chlamydia trachomatis sulfite reductase 0.0037 0.5416 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0059 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0059 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.041 uM Inhibition of inducible nitric oxide synthase (iNOS) in mice ChEMBL. 14698148
IC50 (binding) = 0.041 uM Inhibition of inducible nitric oxide synthase (iNOS) in mice ChEMBL. 14698148
IC50 (binding) = 0.92 uM Inhibition of neuronal nitric oxide synthase (nNOS) in mice ChEMBL. 14698148
IC50 (binding) = 0.92 uM Inhibition of neuronal nitric oxide synthase (nNOS) in mice ChEMBL. 14698148
Selectivity (binding) = 22 Selectivity ratio of IC50 of nNOS to IC50 of iNOS ChEMBL. 14698148

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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