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(2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide

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 095de92f-ec62-4b4c-8b9c-a299261ad9a8
Taxonomy Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives > Brominated biphenyls > Polybrominated biphenyls
IUPAC Name (2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H30Br4N4O8/c35-23-11-17(1-3-29(23)43)5-7-39-33(47)27(41-49)15-19-9-21(31(45)25(37)13-19)22-10-20(14-26(38)32(22)46)16-28(42-50)34(48)40-8-6-18-2-4-30(44)24(36)12-18/h1-4,9-14,43-46,49-50H,5-8,15-16H2,(H,39,47)(H,40,48)/b41-27+,42-28+
InChI Key XEGSWNKCRGYRFG-CTQPMARESA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C34H30Br4N4O8
Molecular Weight 942.20 g/mol
Exact Mass 941.87562 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 8.60
Atomic LogP (AlogP) 6.69
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9199 91.99%
Caco-2 - 0.8760 87.60%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7787 77.87%
OATP2B1 inhibitior + 0.5687 56.87%
OATP1B1 inhibitior + 0.8613 86.13%
OATP1B3 inhibitior + 0.9312 93.12%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8619 86.19%
P-glycoprotein inhibitior + 0.7534 75.34%
P-glycoprotein substrate - 0.5913 59.13%
CYP3A4 substrate + 0.5202 52.02%
CYP2C9 substrate - 0.8070 80.70%
CYP2D6 substrate - 0.8187 81.87%
CYP3A4 inhibition - 0.5739 57.39%
CYP2C9 inhibition - 0.6698 66.98%
CYP2C19 inhibition - 0.5788 57.88%
CYP2D6 inhibition - 0.8043 80.43%
CYP1A2 inhibition - 0.5673 56.73%
CYP2C8 inhibition + 0.6081 60.81%
CYP inhibitory promiscuity - 0.5197 51.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5421 54.21%
Carcinogenicity (trinary) Non-required 0.5869 58.69%
Eye corrosion - 0.9818 98.18%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.7609 76.09%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5173 51.73%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8370 83.70%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.9080 90.80%
Acute Oral Toxicity (c) III 0.6287 62.87%
Estrogen receptor binding + 0.7814 78.14%
Androgen receptor binding + 0.7895 78.95%
Thyroid receptor binding + 0.5969 59.69%
Glucocorticoid receptor binding + 0.6195 61.95%
Aromatase binding + 0.6341 63.41%
PPAR gamma + 0.7119 71.19%
Honey bee toxicity - 0.9108 91.08%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9262 92.62%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL4722 O14965 Serine/threonine-protein kinase Aurora-A 100 nM
 IC50
 via Super-PRED
CHEMBL2185 Q96GD4 Serine/threonine-protein kinase Aurora-B 500 nM
 IC50
 via Super-PRED
CHEMBL4128 Q02763 Tyrosine-protein kinase TIE-2 800 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 98.23% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.03% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.68% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.06% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.94% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.70% 96.09%
CHEMBL4208 P20618 Proteasome component C5 86.37% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.18% 99.15%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.82% 96.37%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 84.79% 94.01%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.75% 94.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.37% 92.88%
CHEMBL2535 P11166 Glucose transporter 83.29% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.77% 95.50%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 82.26% 83.65%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 81.97% 89.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.68% 90.24%
CHEMBL3401 O75469 Pregnane X receptor 81.50% 94.73%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 80.49% 98.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.40% 91.24%

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 10855052
LOTUS LTS0218785
wikiData Q105326333