(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-hydroxymethanesulfonic acid
| Internal ID | 1c806139-686c-4ea4-8d9b-8f4b49183497 |
| 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)-hydroxymethanesulfonic acid |
| SMILES (Canonical) | COC(=O)N1C=C(C2=C1C=C(C=C2)Br)C(C3=CNC4=C3C=CC(=C4)Br)(O)S(=O)(=O)O |
| SMILES (Isomeric) | COC(=O)N1C=C(C2=C1C=C(C=C2)Br)C(C3=CNC4=C3C=CC(=C4)Br)(O)S(=O)(=O)O |
| InChI | InChI=1S/C19H14Br2N2O6S/c1-29-18(24)23-9-15(13-5-3-11(21)7-17(13)23)19(25,30(26,27)28)14-8-22-16-6-10(20)2-4-12(14)16/h2-9,22,25H,1H3,(H,26,27,28) |
| InChI Key | BSALZFGGEQWCHA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H14Br2N2O6S |
| Molecular Weight | 558.20 g/mol |
| Exact Mass | 557.89188 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.7846 | 78.46% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4177 | 41.77% |
| OATP2B1 inhibitior | + | 0.5694 | 56.94% |
| OATP1B1 inhibitior | + | 0.9350 | 93.50% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7478 | 74.78% |
| P-glycoprotein inhibitior | - | 0.5615 | 56.15% |
| P-glycoprotein substrate | - | 0.5889 | 58.89% |
| CYP3A4 substrate | + | 0.5902 | 59.02% |
| CYP2C9 substrate | - | 0.8056 | 80.56% |
| CYP2D6 substrate | - | 0.8166 | 81.66% |
| CYP3A4 inhibition | - | 0.8083 | 80.83% |
| CYP2C9 inhibition | - | 0.6850 | 68.50% |
| CYP2C19 inhibition | - | 0.6476 | 64.76% |
| CYP2D6 inhibition | - | 0.8485 | 84.85% |
| CYP1A2 inhibition | - | 0.5641 | 56.41% |
| CYP2C8 inhibition | + | 0.5450 | 54.50% |
| CYP inhibitory promiscuity | - | 0.7622 | 76.22% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | + | 0.7077 | 70.77% |
| Carcinogenicity (trinary) | Non-required | 0.5453 | 54.53% |
| Eye corrosion | - | 0.9680 | 96.80% |
| Eye irritation | - | 0.9108 | 91.08% |
| Skin irritation | - | 0.7662 | 76.62% |
| Skin corrosion | - | 0.9088 | 90.88% |
| Ames mutagenesis | - | 0.5228 | 52.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4026 | 40.26% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8392 | 83.92% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8360 | 83.60% |
| Acute Oral Toxicity (c) | III | 0.5609 | 56.09% |
| Estrogen receptor binding | + | 0.7520 | 75.20% |
| Androgen receptor binding | + | 0.6955 | 69.55% |
| Thyroid receptor binding | + | 0.5768 | 57.68% |
| Glucocorticoid receptor binding | + | 0.6236 | 62.36% |
| Aromatase binding | + | 0.5618 | 56.18% |
| PPAR gamma | + | 0.5643 | 56.43% |
| Honey bee toxicity | - | 0.9128 | 91.28% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.35% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.01% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.95% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.95% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.62% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.50% | 93.03% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.56% | 89.62% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.50% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.51% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.95% | 99.23% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.69% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.77% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.86% | 92.94% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.02% | 97.28% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10530853 |
| LOTUS | LTS0172158 |
| wikiData | Q104945122 |