2-[[2-amino-5-[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]propylidene]-1H-imidazol-4-ylidene]amino]ethanesulfonic acid
| Internal ID | cdfd2602-24d3-4bc9-84b0-f15a9dcb3f15 |
| 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-bromo-1H-pyrrole-2-carbonyl)amino]propylidene]-1H-imidazol-4-ylidene]amino]ethanesulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H17BrN6O4S/c14-8-6-10(18-7-8)12(21)17-3-1-2-9-11(20-13(15)19-9)16-4-5-25(22,23)24/h2,6-7,18H,1,3-5H2,(H,17,21)(H,22,23,24)(H3,15,16,19,20) |
| InChI Key | LNXKWPZOZYRZCB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H17BrN6O4S |
| Molecular Weight | 433.28 g/mol |
| Exact Mass | 432.02154 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -0.01 |
| 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-bromo-1H-pyrrole-2-carbonyl)amino]propylidene]-1H-imidazol-4-ylidene]amino]ethanesulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7565a860-8724-11ee-be93-812ca210904d.jpg "2D Structure of 2-[[2-amino-5-[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]propylidene]-1H-imidazol-4-ylidene]amino]ethanesulfonic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5805 | 58.05% |
| Caco-2 | - | 0.8879 | 88.79% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4452 | 44.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9143 | 91.43% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.6609 | 66.09% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5100 | 51.00% |
| P-glycoprotein inhibitior | - | 0.7265 | 72.65% |
| P-glycoprotein substrate | + | 0.6252 | 62.52% |
| CYP3A4 substrate | + | 0.5730 | 57.30% |
| CYP2C9 substrate | - | 0.6019 | 60.19% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.8595 | 85.95% |
| CYP2C9 inhibition | - | 0.7209 | 72.09% |
| CYP2C19 inhibition | - | 0.6687 | 66.87% |
| CYP2D6 inhibition | - | 0.8403 | 84.03% |
| CYP1A2 inhibition | - | 0.7000 | 70.00% |
| CYP2C8 inhibition | - | 0.6223 | 62.23% |
| CYP inhibitory promiscuity | - | 0.9060 | 90.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.5610 | 56.10% |
| Eye corrosion | - | 0.9748 | 97.48% |
| Eye irritation | - | 0.9655 | 96.55% |
| Skin irritation | - | 0.7539 | 75.39% |
| Skin corrosion | - | 0.9079 | 90.79% |
| Ames mutagenesis | + | 0.5163 | 51.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5191 | 51.91% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8143 | 81.43% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7777 | 77.77% |
| Acute Oral Toxicity (c) | III | 0.5625 | 56.25% |
| Estrogen receptor binding | + | 0.6116 | 61.16% |
| Androgen receptor binding | - | 0.6321 | 63.21% |
| Thyroid receptor binding | + | 0.6467 | 64.67% |
| Glucocorticoid receptor binding | - | 0.5617 | 56.17% |
| Aromatase binding | - | 0.6488 | 64.88% |
| PPAR gamma | + | 0.7925 | 79.25% |
| Honey bee toxicity | - | 0.7930 | 79.30% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4004 | 40.04% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.79% | 91.11% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 94.03% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.91% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.58% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.13% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.12% | 83.57% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.93% | 95.69% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.66% | 98.59% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.83% | 95.93% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.20% | 96.90% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 88.08% | 89.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.43% | 94.73% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.80% | 89.67% |
| CHEMBL1900 | P15121 | Aldose reductase | 84.81% | 92.38% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 84.04% | 97.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.16% | 94.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.98% | 85.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.87% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.72% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.37% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163034617 |
| LOTUS | LTS0091289 |
| wikiData | Q105154565 |