(S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid
| Internal ID | e678785b-5fa2-48af-be66-48c67a4d58ea |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives > Indolecarboxylic acids |
| IUPAC Name | (S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16Br2N2O6S/c1-29-19(25)24-10-16(14-6-4-12(22)8-18(14)24)20(30-2,31(26,27)28)15-9-23-17-7-11(21)3-5-13(15)17/h3-10,23H,1-2H3,(H,26,27,28)/t20-/m0/s1 |
| InChI Key | OODYBCNKASMAJO-FQEVSTJZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H16Br2N2O6S |
| Molecular Weight | 572.20 g/mol |
| Exact Mass | 571.90753 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 5.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6425 | 64.25% |
| Caco-2 | - | 0.6985 | 69.85% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.3991 | 39.91% |
| OATP2B1 inhibitior | - | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.9442 | 94.42% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7997 | 79.97% |
| P-glycoprotein inhibitior | - | 0.4533 | 45.33% |
| P-glycoprotein substrate | - | 0.5673 | 56.73% |
| CYP3A4 substrate | + | 0.5719 | 57.19% |
| CYP2C9 substrate | - | 0.8056 | 80.56% |
| CYP2D6 substrate | - | 0.8166 | 81.66% |
| CYP3A4 inhibition | - | 0.7785 | 77.85% |
| CYP2C9 inhibition | - | 0.6752 | 67.52% |
| CYP2C19 inhibition | - | 0.6480 | 64.80% |
| CYP2D6 inhibition | - | 0.8486 | 84.86% |
| CYP1A2 inhibition | - | 0.5589 | 55.89% |
| CYP2C8 inhibition | + | 0.4903 | 49.03% |
| CYP inhibitory promiscuity | - | 0.6849 | 68.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7290 | 72.90% |
| Carcinogenicity (trinary) | Non-required | 0.5370 | 53.70% |
| Eye corrosion | - | 0.9667 | 96.67% |
| Eye irritation | - | 0.9257 | 92.57% |
| Skin irritation | - | 0.7687 | 76.87% |
| Skin corrosion | - | 0.9112 | 91.12% |
| Ames mutagenesis | - | 0.5628 | 56.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3719 | 37.19% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8438 | 84.38% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8983 | 89.83% |
| Acute Oral Toxicity (c) | III | 0.5493 | 54.93% |
| Estrogen receptor binding | + | 0.7366 | 73.66% |
| Androgen receptor binding | + | 0.6425 | 64.25% |
| Thyroid receptor binding | + | 0.6063 | 60.63% |
| Glucocorticoid receptor binding | + | 0.6720 | 67.20% |
| Aromatase binding | + | 0.5706 | 57.06% |
| PPAR gamma | + | 0.6795 | 67.95% |
| Honey bee toxicity | - | 0.9013 | 90.13% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 | 97.81% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.72% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.98% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.62% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.81% | 93.03% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.24% | 89.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.89% | 98.59% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.87% | 92.94% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.62% | 95.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.20% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.98% | 94.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.73% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.59% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.38% | 94.73% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 80.18% | 94.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163038085 |
| LOTUS | LTS0253732 |
| wikiData | Q105195309 |