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(5S,6R)-N-[3-[4-(2-Aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID e40bbd9a-4790-4b32-9386-f9a92fdaadc5
Taxonomy Benzenoids > Benzene and substituted derivatives > Phenethylamines
IUPAC Name (5S,6R)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H24Br3N3O5/c1-30-18-14(23)10-21(19(28)17(18)24)11-15(27-32-21)20(29)26-7-2-8-31-16-4-3-12(5-6-25)9-13(16)22/h3-4,9-10,19,28H,2,5-8,11,25H2,1H3,(H,26,29)/t19-,21+/m0/s1
InChI Key NMQGCYQSHLBLKC-PZJWPPBQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H24Br3N3O5
Molecular Weight 638.10 g/mol
Exact Mass 636.92456 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 2.30

Synonyms

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(5S,6R)-N-[3-[4-(2-Aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

2D Structure

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2D Structure of (5S,6R)-N-[3-[4-(2-Aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.28% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.59% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.51% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.51% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.37% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.96% 95.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 93.33% 90.24%
CHEMBL3401 O75469 Pregnane X receptor 92.07% 94.73%
CHEMBL2581 P07339 Cathepsin D 91.10% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.33% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.54% 95.89%
CHEMBL3891 P07384 Calpain 1 87.46% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.95% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.97% 96.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.67% 89.67%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.61% 96.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.59% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.46% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.38% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.91% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.72% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.04% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.79% 90.71%
CHEMBL2535 P11166 Glucose transporter 81.77% 98.75%
CHEMBL4208 P20618 Proteasome component C5 81.65% 90.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.74% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.51% 91.07%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 23427107
LOTUS LTS0158861
wikiData Q105181912