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(1S,7Z,9E)-N-[3-[4-(2-aminoethyl)-2,6-dibromo-phenoxy]propyl]-7,9-dibromo-1-hydroxy-8-methoxy-4,12-dioxa-3-azaspiro[4.7]dodeca-2,7,9-triene-2-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 c7ea8636-0e56-4207-8af2-d9c3030c544f
Taxonomy Benzenoids > Benzene and substituted derivatives > Phenethylamines
IUPAC Name (4S,7Z,9E)-N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-4-hydroxy-8-methoxy-1,12-dioxa-2-azaspiro[4.7]dodeca-2,7,9-triene-3-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H25Br4N3O6/c1-32-18-13(23)4-8-34-22(11-16(18)26)20(30)17(29-35-22)21(31)28-6-2-7-33-19-14(24)9-12(3-5-27)10-15(19)25/h4,9-10,20,30H,2-3,5-8,11,27H2,1H3,(H,28,31)/b13-4+,18-16-/t20-,22?/m0/s1
InChI Key NMBNQEIETMNAKR-OFBYCYFFSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C22H25Br4N3O6
Molecular Weight 747.10 g/mol
Exact Mass 746.84359 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.99
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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1,6-Dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide, N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-9,11-dibromo-4-hydroxy-10-methoxy-, (4S,8E,10Z)-

2D Structure

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2D Structure of (1S,7Z,9E)-N-[3-[4-(2-aminoethyl)-2,6-dibromo-phenoxy]propyl]-7,9-dibromo-1-hydroxy-8-methoxy-4,12-dioxa-3-azaspiro[4.7]dodeca-2,7,9-triene-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9280 92.80%
Caco-2 - 0.8115 81.15%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.4295 42.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8962 89.62%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7511 75.11%
P-glycoprotein inhibitior + 0.6139 61.39%
P-glycoprotein substrate + 0.7968 79.68%
CYP3A4 substrate + 0.7118 71.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7466 74.66%
CYP3A4 inhibition - 0.6668 66.68%
CYP2C9 inhibition - 0.6804 68.04%
CYP2C19 inhibition - 0.5991 59.91%
CYP2D6 inhibition - 0.8160 81.60%
CYP1A2 inhibition - 0.6486 64.86%
CYP2C8 inhibition + 0.7529 75.29%
CYP inhibitory promiscuity + 0.5597 55.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7822 78.22%
Carcinogenicity (trinary) Non-required 0.5038 50.38%
Eye corrosion - 0.9805 98.05%
Eye irritation - 0.9362 93.62%
Skin irritation - 0.7543 75.43%
Skin corrosion - 0.9155 91.55%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4575 45.75%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5073 50.73%
skin sensitisation - 0.8187 81.87%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9229 92.29%
Acute Oral Toxicity (c) III 0.5829 58.29%
Estrogen receptor binding + 0.7767 77.67%
Androgen receptor binding + 0.6546 65.46%
Thyroid receptor binding + 0.5456 54.56%
Glucocorticoid receptor binding + 0.6471 64.71%
Aromatase binding + 0.7074 70.74%
PPAR gamma + 0.6684 66.84%
Honey bee toxicity - 0.7707 77.07%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity - 0.3664 36.64%

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 99.18% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.08% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.64% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.43% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.61% 97.25%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 96.60% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.38% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.46% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 94.70% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.40% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.66% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.27% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.62% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.00% 90.71%
CHEMBL4581 P52732 Kinesin-like protein 1 84.49% 93.18%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 83.35% 80.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.04% 91.07%
CHEMBL5028 O14672 ADAM10 82.94% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.24% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.12% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.08% 100.00%
CHEMBL2581 P07339 Cathepsin D 81.74% 98.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.60% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.93% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.78% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.49% 92.62%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.04% 95.34%

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 6479805
LOTUS LTS0166965
wikiData Q105181690