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(5S,6S)-N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]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 85d5ebd2-f168-401b-8f8c-31ebc28be86d
Taxonomy Benzenoids > Benzene and substituted derivatives > Phenethylamines
IUPAC Name (5S,6S)-N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]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/C21H23Br4N3O5/c1-31-18-14(24)9-21(19(29)16(18)25)10-15(28-33-21)20(30)27-5-2-6-32-17-12(22)7-11(3-4-26)8-13(17)23/h7-9,19,29H,2-6,10,26H2,1H3,(H,27,30)/t19-,21-/m1/s1
InChI Key DJOILUOUAWXGIG-TZIWHRDSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H23Br4N3O5
Molecular Weight 717.00 g/mol
Exact Mass 716.83302 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 4.02
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5S,6S)-N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]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 (%)
Human Intestinal Absorption + 0.9897 98.97%
Caco-2 - 0.7869 78.69%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.5335 53.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8964 89.64%
OATP1B3 inhibitior + 0.9384 93.84%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8841 88.41%
P-glycoprotein inhibitior - 0.4365 43.65%
P-glycoprotein substrate + 0.7583 75.83%
CYP3A4 substrate + 0.6896 68.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7294 72.94%
CYP3A4 inhibition - 0.5828 58.28%
CYP2C9 inhibition - 0.6432 64.32%
CYP2C19 inhibition - 0.5669 56.69%
CYP2D6 inhibition - 0.7999 79.99%
CYP1A2 inhibition - 0.6455 64.55%
CYP2C8 inhibition + 0.7188 71.88%
CYP inhibitory promiscuity - 0.5428 54.28%
UGT catelyzed + 0.5159 51.59%
Carcinogenicity (binary) - 0.7310 73.10%
Carcinogenicity (trinary) Non-required 0.4918 49.18%
Eye corrosion - 0.9805 98.05%
Eye irritation - 0.9343 93.43%
Skin irritation - 0.7577 75.77%
Skin corrosion - 0.9172 91.72%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6756 67.56%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8107 81.07%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8832 88.32%
Acute Oral Toxicity (c) III 0.5896 58.96%
Estrogen receptor binding + 0.8046 80.46%
Androgen receptor binding + 0.6434 64.34%
Thyroid receptor binding + 0.5835 58.35%
Glucocorticoid receptor binding + 0.7003 70.03%
Aromatase binding + 0.6995 69.95%
PPAR gamma + 0.7016 70.16%
Honey bee toxicity - 0.8448 84.48%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.4509 45.09%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.12% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.62% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.05% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.39% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 94.40% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.74% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.86% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.14% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.91% 95.89%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 87.53% 90.24%
CHEMBL3492 P49721 Proteasome Macropain subunit 87.12% 90.24%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.46% 91.24%
CHEMBL2581 P07339 Cathepsin D 86.10% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.56% 95.56%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.98% 89.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.71% 97.09%
CHEMBL4208 P20618 Proteasome component C5 84.60% 90.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.88% 89.34%
CHEMBL3891 P07384 Calpain 1 83.57% 93.04%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.82% 96.95%
CHEMBL2885 P07451 Carbonic anhydrase III 81.61% 87.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.15% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.14% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.93% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.38% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.28% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.21% 90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 162916108
LOTUS LTS0024960
wikiData Q104982485