(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-ethoxymethanesulfonic acid
| Internal ID | e24e49ef-c169-4486-927c-e57c2d77f675 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives > Indolecarboxylic acids |
| IUPAC Name | (6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-ethoxymethanesulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H18Br2N2O6S/c1-3-31-21(32(27,28)29,16-10-24-18-8-12(22)4-6-14(16)18)17-11-25(20(26)30-2)19-9-13(23)5-7-15(17)19/h4-11,24H,3H2,1-2H3,(H,27,28,29) |
| InChI Key | DSVAMVQGWUJBQM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H18Br2N2O6S |
| Molecular Weight | 586.30 g/mol |
| Exact Mass | 585.92318 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.39 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7317 | 73.17% |
| Caco-2 | - | 0.7272 | 72.72% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4288 | 42.88% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9309 | 93.09% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8250 | 82.50% |
| P-glycoprotein inhibitior | + | 0.5888 | 58.88% |
| P-glycoprotein substrate | - | 0.5137 | 51.37% |
| CYP3A4 substrate | + | 0.5880 | 58.80% |
| CYP2C9 substrate | + | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8327 | 83.27% |
| CYP3A4 inhibition | - | 0.6118 | 61.18% |
| CYP2C9 inhibition | - | 0.6339 | 63.39% |
| CYP2C19 inhibition | - | 0.6293 | 62.93% |
| CYP2D6 inhibition | - | 0.8294 | 82.94% |
| CYP1A2 inhibition | - | 0.5685 | 56.85% |
| CYP2C8 inhibition | + | 0.5380 | 53.80% |
| CYP inhibitory promiscuity | - | 0.5298 | 52.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6690 | 66.90% |
| Carcinogenicity (trinary) | Non-required | 0.5498 | 54.98% |
| Eye corrosion | - | 0.9722 | 97.22% |
| Eye irritation | - | 0.9394 | 93.94% |
| Skin irritation | - | 0.7669 | 76.69% |
| Skin corrosion | - | 0.9112 | 91.12% |
| Ames mutagenesis | - | 0.6128 | 61.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6539 | 65.39% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8352 | 83.52% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.9278 | 92.78% |
| Acute Oral Toxicity (c) | III | 0.5538 | 55.38% |
| Estrogen receptor binding | + | 0.7503 | 75.03% |
| Androgen receptor binding | + | 0.6423 | 64.23% |
| Thyroid receptor binding | + | 0.6485 | 64.85% |
| Glucocorticoid receptor binding | + | 0.6970 | 69.70% |
| Aromatase binding | + | 0.6109 | 61.09% |
| PPAR gamma | + | 0.7439 | 74.39% |
| Honey bee toxicity | - | 0.8875 | 88.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 | 99.11% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.20% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.28% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.21% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.55% | 98.59% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.56% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.46% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.73% | 93.03% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 85.18% | 89.49% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.10% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.07% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.06% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.03% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.96% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.39% | 92.94% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.02% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10627166 |
| LOTUS | LTS0266926 |
| wikiData | Q104988045 |