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N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-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 ea82b622-460b-4bd3-a92f-e2941aca38c1
Taxonomy Benzenoids > Benzene and substituted derivatives > Phenethylamines
IUPAC Name N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H23Br4N3O6/c1-31-17-14(24)9-21(33-10-15(17)25)19(29)16(28-34-21)20(30)27-5-2-6-32-18-12(22)7-11(3-4-26)8-13(18)23/h7-8,10,19,29H,2-6,9,26H2,1H3,(H,27,30)
InChI Key XVHHFAJHWSIGJS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H23Br4N3O6
Molecular Weight 733.00 g/mol
Exact Mass 732.82794 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.95
H-Bond Acceptor 8
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 N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-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 + 0.9232 92.32%
Caco-2 - 0.8034 80.34%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.3865 38.65%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8829 88.29%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8820 88.20%
P-glycoprotein inhibitior + 0.5772 57.72%
P-glycoprotein substrate + 0.8021 80.21%
CYP3A4 substrate + 0.7059 70.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7466 74.66%
CYP3A4 inhibition - 0.6302 63.02%
CYP2C9 inhibition - 0.6620 66.20%
CYP2C19 inhibition - 0.5977 59.77%
CYP2D6 inhibition - 0.8271 82.71%
CYP1A2 inhibition - 0.6447 64.47%
CYP2C8 inhibition + 0.7537 75.37%
CYP inhibitory promiscuity - 0.6070 60.70%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7422 74.22%
Carcinogenicity (trinary) Non-required 0.5258 52.58%
Eye corrosion - 0.9793 97.93%
Eye irritation - 0.9496 94.96%
Skin irritation - 0.7586 75.86%
Skin corrosion - 0.9151 91.51%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5252 52.52%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5198 51.98%
skin sensitisation - 0.8165 81.65%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.9570 95.70%
Acute Oral Toxicity (c) III 0.5785 57.85%
Estrogen receptor binding + 0.7953 79.53%
Androgen receptor binding + 0.6458 64.58%
Thyroid receptor binding + 0.5400 54.00%
Glucocorticoid receptor binding + 0.7218 72.18%
Aromatase binding + 0.6976 69.76%
PPAR gamma + 0.7262 72.62%
Honey bee toxicity - 0.8101 81.01%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.5875 58.75%

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 99.13% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.62% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.98% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.42% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.24% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.75% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 94.56% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.66% 94.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 92.56% 90.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.53% 95.89%
CHEMBL2581 P07339 Cathepsin D 90.32% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.60% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.89% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.22% 97.09%
CHEMBL3891 P07384 Calpain 1 86.08% 93.04%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.68% 91.07%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.43% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.41% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.03% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.87% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.06% 97.21%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.95% 80.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.83% 92.88%
CHEMBL5028 O14672 ADAM10 82.54% 97.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.16% 97.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.26% 96.00%
CHEMBL4581 P52732 Kinesin-like protein 1 80.98% 93.18%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.84% 94.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.01% 94.00%

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 74033891
LOTUS LTS0083267
wikiData Q105342883