4-[(4,5-Dibromo-1-methylpyrrole-2-carbonyl)amino]butanoic acid
| Internal ID | 94ec00d5-a452-4b4c-9e39-6e0b0b2161e6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives |
| IUPAC Name | 4-[(4,5-dibromo-1-methylpyrrole-2-carbonyl)amino]butanoic acid |
| SMILES (Canonical) | CN1C(=CC(=C1Br)Br)C(=O)NCCCC(=O)O |
| SMILES (Isomeric) | CN1C(=CC(=C1Br)Br)C(=O)NCCCC(=O)O |
| InChI | InChI=1S/C10H12Br2N2O3/c1-14-7(5-6(11)9(14)12)10(17)13-4-2-3-8(15)16/h5H,2-4H2,1H3,(H,13,17)(H,15,16) |
| InChI Key | ZMUCPMUPAXIUJZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H12Br2N2O3 |
| Molecular Weight | 368.02 g/mol |
| Exact Mass | 367.91942 g/mol |
| Topological Polar Surface Area (TPSA) | 71.30 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-[(4,5-Dibromo-1-methylpyrrole-2-carbonyl)amino]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4-45-dibromo-1-methylpyrrole-2-carbonylaminobutanoic-acid.jpg "2D Structure of 4-[(4,5-Dibromo-1-methylpyrrole-2-carbonyl)amino]butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8402 | 84.02% |
| Caco-2 | + | 0.5340 | 53.40% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6907 | 69.07% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.9043 | 90.43% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9509 | 95.09% |
| P-glycoprotein inhibitior | - | 0.9715 | 97.15% |
| P-glycoprotein substrate | - | 0.6105 | 61.05% |
| CYP3A4 substrate | - | 0.5758 | 57.58% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8882 | 88.82% |
| CYP3A4 inhibition | - | 0.8770 | 87.70% |
| CYP2C9 inhibition | - | 0.8059 | 80.59% |
| CYP2C19 inhibition | - | 0.7310 | 73.10% |
| CYP2D6 inhibition | - | 0.9400 | 94.00% |
| CYP1A2 inhibition | - | 0.7970 | 79.70% |
| CYP2C8 inhibition | - | 0.9537 | 95.37% |
| CYP inhibitory promiscuity | - | 0.8109 | 81.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8222 | 82.22% |
| Carcinogenicity (trinary) | Non-required | 0.6162 | 61.62% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.5805 | 58.05% |
| Skin irritation | - | 0.7862 | 78.62% |
| Skin corrosion | - | 0.9207 | 92.07% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7737 | 77.37% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9014 | 90.14% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8915 | 89.15% |
| Acute Oral Toxicity (c) | III | 0.6146 | 61.46% |
| Estrogen receptor binding | - | 0.6426 | 64.26% |
| Androgen receptor binding | - | 0.7126 | 71.26% |
| Thyroid receptor binding | + | 0.6963 | 69.63% |
| Glucocorticoid receptor binding | + | 0.6270 | 62.70% |
| Aromatase binding | - | 0.5111 | 51.11% |
| PPAR gamma | + | 0.5967 | 59.67% |
| Honey bee toxicity | - | 0.9581 | 95.81% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.7533 | 75.33% |
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 | 98.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.21% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.68% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.95% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.62% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.93% | 95.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.66% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.97% | 90.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 85.51% | 94.01% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.44% | 97.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.07% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.41% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.20% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.79% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46231988 |
| LOTUS | LTS0236582 |
| wikiData | Q105379729 |