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[2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate

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 44f69d53-f348-4f18-bb0a-dd3cb9f35a3b
Taxonomy Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates
IUPAC Name [2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate
SMILES (Canonical) C1=CC(=C(C=C1CC(=NO)C(=O)NCCSSCCNC(=O)C(=NO)CC2=CC(=C(C=C2)OS(=O)(=O)O)Br)Br)O
SMILES (Isomeric) C1=CC(=C(C=C1C/C(=N\O)/C(=O)NCCSSCCNC(=O)/C(=N/O)/CC2=CC(=C(C=C2)OS(=O)(=O)O)Br)Br)O
InChI InChI=1S/C22H24Br2N4O9S3/c23-15-9-13(1-3-19(15)29)11-17(27-32)21(30)25-5-7-38-39-8-6-26-22(31)18(28-33)12-14-2-4-20(16(24)10-14)37-40(34,35)36/h1-4,9-10,29,32-33H,5-8,11-12H2,(H,25,30)(H,26,31)(H,34,35,36)/b27-17+,28-18+
InChI Key ZMKGRTIBYGQWSC-XUIWWLCJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H24Br2N4O9S3
Molecular Weight 744.50 g/mol
Exact Mass 743.90517 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8500 85.00%
Caco-2 - 0.8710 87.10%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6245 62.45%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.9037 90.37%
OATP1B3 inhibitior + 0.9375 93.75%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7118 71.18%
P-glycoprotein inhibitior + 0.7080 70.80%
P-glycoprotein substrate - 0.6539 65.39%
CYP3A4 substrate + 0.5717 57.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8342 83.42%
CYP3A4 inhibition - 0.8099 80.99%
CYP2C9 inhibition - 0.6464 64.64%
CYP2C19 inhibition - 0.6076 60.76%
CYP2D6 inhibition - 0.8113 81.13%
CYP1A2 inhibition - 0.6259 62.59%
CYP2C8 inhibition + 0.5379 53.79%
CYP inhibitory promiscuity - 0.5417 54.17%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.6973 69.73%
Carcinogenicity (trinary) Non-required 0.5974 59.74%
Eye corrosion - 0.9750 97.50%
Eye irritation - 0.9063 90.63%
Skin irritation - 0.7535 75.35%
Skin corrosion - 0.9082 90.82%
Ames mutagenesis + 0.5204 52.04%
Human Ether-a-go-go-Related Gene inhibition - 0.4855 48.55%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8275 82.75%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8059 80.59%
Acute Oral Toxicity (c) III 0.5807 58.07%
Estrogen receptor binding + 0.7563 75.63%
Androgen receptor binding + 0.7447 74.47%
Thyroid receptor binding + 0.5961 59.61%
Glucocorticoid receptor binding + 0.6011 60.11%
Aromatase binding + 0.7092 70.92%
PPAR gamma + 0.6963 69.63%
Honey bee toxicity - 0.7823 78.23%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5350 53.50%
Fish aquatic toxicity + 0.9885 98.85%

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
CHEMBL2581 P07339 Cathepsin D 95.97% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.93% 85.31%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 90.58% 92.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.95% 96.09%
CHEMBL205 P00918 Carbonic anhydrase II 89.10% 98.44%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.17% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.11% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 87.05% 90.20%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.28% 91.11%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.24% 92.88%
CHEMBL3492 P49721 Proteasome Macropain subunit 86.15% 90.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.75% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.34% 94.00%
CHEMBL2535 P11166 Glucose transporter 83.82% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.76% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.65% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.29% 96.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.63% 86.92%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.19% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 81.74% 94.73%
CHEMBL2104 Q99571 P2X purinoceptor 4 81.24% 97.50%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.46% 94.42%
CHEMBL1795185 Q58F21 Bromodomain testis-specific protein 80.28% 89.76%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 80.03% 83.65%

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 10581012
LOTUS LTS0135051
wikiData Q105379495