(2S)-3-(6-bromo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate
| Internal ID | eba9c8ae-2d15-413d-9240-06416f519317 |
| 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-(6-bromo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate |
| SMILES (Canonical) | C[N+](C)(C)C(CC1=CNC2=C1C=CC(=C2)Br)C(=O)[O-] |
| SMILES (Isomeric) | C[N+](C)(C)[C@@H](CC1=CNC2=C1C=CC(=C2)Br)C(=O)[O-] |
| InChI | InChI=1S/C14H17BrN2O2/c1-17(2,3)13(14(18)19)6-9-8-16-12-7-10(15)4-5-11(9)12/h4-5,7-8,13,16H,6H2,1-3H3/t13-/m0/s1 |
| InChI Key | WWGWMAVAOTWHTF-ZDUSSCGKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H17BrN2O2 |
| Molecular Weight | 325.20 g/mol |
| Exact Mass | 324.04734 g/mol |
| Topological Polar Surface Area (TPSA) | 55.90 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 64364-14-3 |
| 1H-Indole-3-ethanaminium, 6-bromo-alpha-carboxy-N,N,N-trimethyl-, hydroxide, inner salt, (S)- |
| RefChem:924355 |
| 6-Bromohypaphorine |
| (2S)-3-(6-bromo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7407 | 74.07% |
| Caco-2 | + | 0.5374 | 53.74% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6548 | 65.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9467 | 94.67% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5640 | 56.40% |
| P-glycoprotein inhibitior | - | 0.9713 | 97.13% |
| P-glycoprotein substrate | - | 0.7825 | 78.25% |
| CYP3A4 substrate | - | 0.5315 | 53.15% |
| CYP2C9 substrate | - | 0.6030 | 60.30% |
| CYP2D6 substrate | - | 0.8072 | 80.72% |
| CYP3A4 inhibition | - | 0.8728 | 87.28% |
| CYP2C9 inhibition | - | 0.8118 | 81.18% |
| CYP2C19 inhibition | - | 0.6783 | 67.83% |
| CYP2D6 inhibition | - | 0.8694 | 86.94% |
| CYP1A2 inhibition | - | 0.5762 | 57.62% |
| CYP2C8 inhibition | - | 0.7387 | 73.87% |
| CYP inhibitory promiscuity | - | 0.6845 | 68.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8322 | 83.22% |
| Carcinogenicity (trinary) | Non-required | 0.6276 | 62.76% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.8364 | 83.64% |
| Skin irritation | - | 0.7670 | 76.70% |
| Skin corrosion | - | 0.9035 | 90.35% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5743 | 57.43% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6823 | 68.23% |
| skin sensitisation | - | 0.8439 | 84.39% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8636 | 86.36% |
| Acute Oral Toxicity (c) | III | 0.4762 | 47.62% |
| Estrogen receptor binding | - | 0.5973 | 59.73% |
| Androgen receptor binding | - | 0.5530 | 55.30% |
| Thyroid receptor binding | - | 0.5664 | 56.64% |
| Glucocorticoid receptor binding | + | 0.5744 | 57.44% |
| Aromatase binding | + | 0.5900 | 59.00% |
| PPAR gamma | - | 0.5956 | 59.56% |
| Honey bee toxicity | - | 0.9327 | 93.27% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6049 | 60.49% |
| Fish aquatic toxicity | + | 0.9045 | 90.45% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.96% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.72% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.92% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.38% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.40% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.36% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.16% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.46% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.35% | 90.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.93% | 91.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.78% | 95.56% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.37% | 95.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.74% | 88.56% |
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 | 125123 |
| LOTUS | LTS0150307 |
| wikiData | Q105314015 |