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(5R,6S)-7,9-dibromo-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-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 096446ab-b49e-4d58-a60f-5a1c466e05a6
Taxonomy Benzenoids > Phenol ethers
IUPAC Name (5R,6S)-7,9-dibromo-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H27Br4N3O5/c1-30(2)7-4-8-34-19-14(24)9-13(10-15(19)25)5-6-28-22(32)17-12-23(35-29-17)11-16(26)20(33-3)18(27)21(23)31/h9-11,21,31H,4-8,12H2,1-3H3,(H,28,32)/t21-,23+/m1/s1
InChI Key OICOETMYMSEQCY-GGAORHGYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H27Br4N3O5
Molecular Weight 745.10 g/mol
Exact Mass 744.86432 g/mol
Topological Polar Surface Area (TPSA) 92.60 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.62
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5R,6S)-7,9-dibromo-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-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 + 0.9836 98.36%
Caco-2 - 0.7916 79.16%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Lysosomes 0.5365 53.65%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8760 87.60%
OATP1B3 inhibitior + 0.9320 93.20%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.6992 69.92%
P-glycoprotein inhibitior + 0.5836 58.36%
P-glycoprotein substrate + 0.7810 78.10%
CYP3A4 substrate + 0.7575 75.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6630 66.30%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.7198 71.98%
CYP2C19 inhibition - 0.6613 66.13%
CYP2D6 inhibition - 0.7976 79.76%
CYP1A2 inhibition - 0.8161 81.61%
CYP2C8 inhibition + 0.6264 62.64%
CYP inhibitory promiscuity - 0.8587 85.87%
UGT catelyzed - 0.5841 58.41%
Carcinogenicity (binary) - 0.7310 73.10%
Carcinogenicity (trinary) Non-required 0.5071 50.71%
Eye corrosion - 0.9802 98.02%
Eye irritation - 0.9497 94.97%
Skin irritation - 0.7562 75.62%
Skin corrosion - 0.9156 91.56%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4033 40.33%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5571 55.71%
skin sensitisation - 0.8170 81.70%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.9096 90.96%
Acute Oral Toxicity (c) III 0.5882 58.82%
Estrogen receptor binding + 0.7080 70.80%
Androgen receptor binding + 0.6597 65.97%
Thyroid receptor binding + 0.5239 52.39%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6201 62.01%
PPAR gamma + 0.6453 64.53%
Honey bee toxicity - 0.8106 81.06%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9137 91.37%

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 98.55% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.29% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.26% 99.17%
CHEMBL2581 P07339 Cathepsin D 94.52% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 94.47% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.10% 94.00%
CHEMBL240 Q12809 HERG 93.12% 89.76%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.05% 95.17%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 91.94% 89.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.75% 94.45%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 90.52% 90.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.74% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.05% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.59% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.26% 92.62%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.85% 85.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.70% 90.08%
CHEMBL2885 P07451 Carbonic anhydrase III 83.39% 87.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.86% 91.24%
CHEMBL5028 O14672 ADAM10 81.55% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.31% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.31% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.10% 95.56%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.92% 89.44%
CHEMBL4208 P20618 Proteasome component C5 80.81% 90.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.51% 93.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.14% 97.33%

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 162892233
LOTUS LTS0193618
wikiData Q105192445