2-[[2-amino-5-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylidene]-1H-imidazol-4-ylidene]amino]ethanesulfonic acid
| Internal ID | 4c2809f9-e474-4de0-b36c-486c8485fd53 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | 2-[[2-amino-5-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylidene]-1H-imidazol-4-ylidene]amino]ethanesulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16Br2N6O4S/c14-7-6-9(19-10(7)15)12(22)18-3-1-2-8-11(21-13(16)20-8)17-4-5-26(23,24)25/h2,6,19H,1,3-5H2,(H,18,22)(H,23,24,25)(H3,16,17,20,21) |
| InChI Key | RPPSGEYLUBPWMM-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H16Br2N6O4S |
| Molecular Weight | 512.18 g/mol |
| Exact Mass | 511.93000 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[[2-amino-5-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylidene]-1H-imidazol-4-ylidene]amino]ethanesulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/15c0f860-8630-11ee-94fb-2f367b2b6513.jpg "2D Structure of 2-[[2-amino-5-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylidene]-1H-imidazol-4-ylidene]amino]ethanesulfonic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6218 | 62.18% |
| Caco-2 | - | 0.9022 | 90.22% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4885 | 48.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9101 | 91.01% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.6609 | 66.09% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.4626 | 46.26% |
| P-glycoprotein inhibitior | - | 0.7058 | 70.58% |
| P-glycoprotein substrate | + | 0.6321 | 63.21% |
| CYP3A4 substrate | + | 0.5820 | 58.20% |
| CYP2C9 substrate | - | 0.6019 | 60.19% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.8326 | 83.26% |
| CYP2C9 inhibition | - | 0.7166 | 71.66% |
| CYP2C19 inhibition | - | 0.6667 | 66.67% |
| CYP2D6 inhibition | - | 0.8397 | 83.97% |
| CYP1A2 inhibition | - | 0.6968 | 69.68% |
| CYP2C8 inhibition | - | 0.5695 | 56.95% |
| CYP inhibitory promiscuity | - | 0.8932 | 89.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.5714 | 57.14% |
| Eye corrosion | - | 0.9749 | 97.49% |
| Eye irritation | - | 0.9626 | 96.26% |
| Skin irritation | - | 0.7544 | 75.44% |
| Skin corrosion | - | 0.9083 | 90.83% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4744 | 47.44% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8140 | 81.40% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8105 | 81.05% |
| Acute Oral Toxicity (c) | III | 0.5609 | 56.09% |
| Estrogen receptor binding | + | 0.6437 | 64.37% |
| Androgen receptor binding | - | 0.5882 | 58.82% |
| Thyroid receptor binding | + | 0.7372 | 73.72% |
| Glucocorticoid receptor binding | - | 0.4699 | 46.99% |
| Aromatase binding | - | 0.5370 | 53.70% |
| PPAR gamma | + | 0.7905 | 79.05% |
| Honey bee toxicity | - | 0.8182 | 81.82% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.6458 | 64.58% |
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 | 95.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.45% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.18% | 98.59% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 94.22% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.61% | 94.45% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 92.49% | 95.69% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 91.40% | 89.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.09% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.75% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.65% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.48% | 83.57% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.02% | 95.93% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 86.50% | 97.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.23% | 96.90% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.92% | 85.31% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.53% | 96.38% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 84.81% | 93.53% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.53% | 85.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.25% | 96.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.39% | 94.01% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.19% | 89.34% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.94% | 98.75% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 80.13% | 95.72% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162856656 |
| LOTUS | LTS0198235 |
| wikiData | Q105242891 |