5,6-Dibromoabrine
| Internal ID | c284ede9-5c4c-4adb-b9a6-818999607d16 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids |
| IUPAC Name | (2S)-3-(5,6-dibromo-1H-indol-3-yl)-2-(methylamino)propanoic acid |
| SMILES (Canonical) | CNC(CC1=CNC2=CC(=C(C=C21)Br)Br)C(=O)O |
| SMILES (Isomeric) | CN[C@@H](CC1=CNC2=CC(=C(C=C21)Br)Br)C(=O)O |
| InChI | InChI=1S/C12H12Br2N2O2/c1-15-11(12(17)18)2-6-5-16-10-4-9(14)8(13)3-7(6)10/h3-5,11,15-16H,2H2,1H3,(H,17,18)/t11-/m0/s1 |
| InChI Key | GMRVWTILWKKKRC-NSHDSACASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H12Br2N2O2 |
| Molecular Weight | 376.04 g/mol |
| Exact Mass | 375.92450 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| SCHEMBL517367 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | - | 0.6353 | 63.53% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4292 | 42.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9085 | 90.85% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5627 | 56.27% |
| P-glycoprotein inhibitior | - | 0.9841 | 98.41% |
| P-glycoprotein substrate | - | 0.7965 | 79.65% |
| CYP3A4 substrate | - | 0.5831 | 58.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6905 | 69.05% |
| CYP3A4 inhibition | - | 0.7510 | 75.10% |
| CYP2C9 inhibition | - | 0.8347 | 83.47% |
| CYP2C19 inhibition | - | 0.7609 | 76.09% |
| CYP2D6 inhibition | - | 0.8921 | 89.21% |
| CYP1A2 inhibition | + | 0.6086 | 60.86% |
| CYP2C8 inhibition | - | 0.8870 | 88.70% |
| CYP inhibitory promiscuity | - | 0.7834 | 78.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7653 | 76.53% |
| Carcinogenicity (trinary) | Non-required | 0.6742 | 67.42% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9661 | 96.61% |
| Skin irritation | - | 0.8148 | 81.48% |
| Skin corrosion | - | 0.9448 | 94.48% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5489 | 54.89% |
| Micronuclear | + | 0.7474 | 74.74% |
| Hepatotoxicity | - | 0.5601 | 56.01% |
| skin sensitisation | - | 0.8736 | 87.36% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8536 | 85.36% |
| Acute Oral Toxicity (c) | III | 0.4431 | 44.31% |
| Estrogen receptor binding | - | 0.6851 | 68.51% |
| Androgen receptor binding | - | 0.7263 | 72.63% |
| Thyroid receptor binding | - | 0.6148 | 61.48% |
| Glucocorticoid receptor binding | + | 0.6214 | 62.14% |
| Aromatase binding | - | 0.6618 | 66.18% |
| PPAR gamma | - | 0.7114 | 71.14% |
| Honey bee toxicity | - | 0.9003 | 90.03% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7549 | 75.49% |
| Fish aquatic toxicity | + | 0.8667 | 86.67% |
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 | 95.66% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.29% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.00% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.68% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.15% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.13% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.08% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.60% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.16% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21776723 |
| LOTUS | LTS0060950 |
| wikiData | Q105012124 |