3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
| Internal ID | 8748ac74-0c36-43ff-aacd-b3d29bf0e526 |
| Taxonomy | Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols |
| IUPAC Name | 3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide |
| SMILES (Canonical) | C1=CC(=C(C=C1CC(=NO)C(=O)NCCSSCCNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)O)Br)Br)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1CC(=NO)C(=O)NCCSSCCNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)O)Br)Br)O |
| InChI | InChI=1S/C22H23Br3N4O6S2/c23-14-7-12(1-2-19(14)30)10-17(28-34)21(32)26-3-5-36-37-6-4-27-22(33)18(29-35)11-13-8-15(24)20(31)16(25)9-13/h1-2,7-9,30-31,34-35H,3-6,10-11H2,(H,26,32)(H,27,33) |
| InChI Key | LGKOUMVCHLOVHD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H23Br3N4O6S2 |
| Molecular Weight | 743.30 g/mol |
| Exact Mass | 741.85887 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/a9d97160-8651-11ee-ac01-e5e8fbba6cec.jpg "2D Structure of 3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8905 | 89.05% |
| Caco-2 | - | 0.8622 | 86.22% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7534 | 75.34% |
| OATP2B1 inhibitior | - | 0.7142 | 71.42% |
| OATP1B1 inhibitior | + | 0.8579 | 85.79% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4596 | 45.96% |
| P-glycoprotein inhibitior | + | 0.6391 | 63.91% |
| P-glycoprotein substrate | - | 0.7103 | 71.03% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8057 | 80.57% |
| CYP2D6 substrate | - | 0.8279 | 82.79% |
| CYP3A4 inhibition | - | 0.5203 | 52.03% |
| CYP2C9 inhibition | - | 0.6591 | 65.91% |
| CYP2C19 inhibition | - | 0.5700 | 57.00% |
| CYP2D6 inhibition | - | 0.7909 | 79.09% |
| CYP1A2 inhibition | - | 0.5727 | 57.27% |
| CYP2C8 inhibition | - | 0.6603 | 66.03% |
| CYP inhibitory promiscuity | + | 0.5214 | 52.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5409 | 54.09% |
| Carcinogenicity (trinary) | Non-required | 0.5935 | 59.35% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.8862 | 88.62% |
| Skin irritation | - | 0.7524 | 75.24% |
| Skin corrosion | - | 0.9203 | 92.03% |
| Ames mutagenesis | + | 0.5146 | 51.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6513 | 65.13% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8289 | 82.89% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8775 | 87.75% |
| Acute Oral Toxicity (c) | III | 0.6123 | 61.23% |
| Estrogen receptor binding | + | 0.7410 | 74.10% |
| Androgen receptor binding | + | 0.7524 | 75.24% |
| Thyroid receptor binding | + | 0.6796 | 67.96% |
| Glucocorticoid receptor binding | + | 0.5724 | 57.24% |
| Aromatase binding | + | 0.6846 | 68.46% |
| PPAR gamma | + | 0.7887 | 78.87% |
| Honey bee toxicity | - | 0.8853 | 88.53% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9788 | 97.88% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.43% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.84% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.95% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.53% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.35% | 90.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.14% | 92.88% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 87.46% | 89.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.81% | 90.71% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 84.85% | 90.48% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.72% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.24% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.51% | 91.24% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 83.37% | 83.65% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 82.44% | 81.58% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.48% | 98.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.79% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.46% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.42% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837777 |
| LOTUS | LTS0171394 |
| wikiData | Q105151425 |