5-bromo-N-methyl-l-tryptophan
| Internal ID | 687dc5f3-4a69-493e-befe-4f890f8ba660 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | (2S)-3-(5-bromo-1H-indol-3-yl)-2-(methylamino)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H13BrN2O2/c1-14-11(12(16)17)4-7-6-15-10-3-2-8(13)5-9(7)10/h2-3,5-6,11,14-15H,4H2,1H3,(H,16,17)/t11-/m0/s1 |
| InChI Key | JRDUELVJXRQKQH-NSHDSACASA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C12H13BrN2O2 |
| Molecular Weight | 297.15 g/mol |
| Exact Mass | 296.01604 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | - | 0.5277 | 52.77% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5294 | 52.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9136 | 91.36% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5475 | 54.75% |
| P-glycoprotein inhibitior | - | 0.9852 | 98.52% |
| P-glycoprotein substrate | - | 0.8233 | 82.33% |
| CYP3A4 substrate | - | 0.5597 | 55.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6905 | 69.05% |
| CYP3A4 inhibition | - | 0.8482 | 84.82% |
| CYP2C9 inhibition | - | 0.8632 | 86.32% |
| CYP2C19 inhibition | - | 0.8151 | 81.51% |
| CYP2D6 inhibition | - | 0.8894 | 88.94% |
| CYP1A2 inhibition | - | 0.6417 | 64.17% |
| CYP2C8 inhibition | - | 0.8142 | 81.42% |
| CYP inhibitory promiscuity | - | 0.8932 | 89.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7772 | 77.72% |
| Carcinogenicity (trinary) | Non-required | 0.6732 | 67.32% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8720 | 87.20% |
| Skin irritation | - | 0.8162 | 81.62% |
| Skin corrosion | - | 0.9418 | 94.18% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6270 | 62.70% |
| Micronuclear | + | 0.7374 | 73.74% |
| Hepatotoxicity | - | 0.5781 | 57.81% |
| skin sensitisation | - | 0.8675 | 86.75% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8683 | 86.83% |
| Acute Oral Toxicity (c) | III | 0.4782 | 47.82% |
| Estrogen receptor binding | - | 0.7212 | 72.12% |
| Androgen receptor binding | - | 0.7449 | 74.49% |
| Thyroid receptor binding | - | 0.7288 | 72.88% |
| Glucocorticoid receptor binding | - | 0.5074 | 50.74% |
| Aromatase binding | - | 0.7601 | 76.01% |
| PPAR gamma | - | 0.5658 | 56.58% |
| Honey bee toxicity | - | 0.9103 | 91.03% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7649 | 76.49% |
| Fish aquatic toxicity | + | 0.7460 | 74.60% |
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 | 95.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.00% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.62% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.53% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.90% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.82% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.68% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.39% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.11% | 98.75% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.78% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.49% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.72% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.48% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21776722 |
| LOTUS | LTS0172364 |
| wikiData | Q105133861 |