N-[3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
| Internal ID | 2e52aaa3-f041-4d37-be28-4bbf1e77e51c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | N-[3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | C1C(NC(=N1)N)C=CCNC(=O)C2=CC(=C(N2)Br)Br |
| SMILES (Isomeric) | C1C(NC(=N1)N)C=CCNC(=O)C2=CC(=C(N2)Br)Br |
| InChI | InChI=1S/C11H13Br2N5O/c12-7-4-8(18-9(7)13)10(19)15-3-1-2-6-5-16-11(14)17-6/h1-2,4,6,18H,3,5H2,(H,15,19)(H3,14,16,17) |
| InChI Key | ZGGPDLUWQBSAMI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H13Br2N5O |
| Molecular Weight | 391.06 g/mol |
| Exact Mass | 390.94664 g/mol |
| Topological Polar Surface Area (TPSA) | 95.30 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.11 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N-[3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-3-2-amino-45-dihydro-1h-imidazol-5-ylprop-2-enyl-45-dibromo-1h-pyrrole-2-carboxamide.jpg "2D Structure of N-[3-(2-amino-4,5-dihydro-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | - | 0.6916 | 69.16% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.3957 | 39.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9289 | 92.89% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.7809 | 78.09% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5620 | 56.20% |
| P-glycoprotein inhibitior | - | 0.9293 | 92.93% |
| P-glycoprotein substrate | + | 0.5888 | 58.88% |
| CYP3A4 substrate | + | 0.5587 | 55.87% |
| CYP2C9 substrate | - | 0.6106 | 61.06% |
| CYP2D6 substrate | - | 0.8390 | 83.90% |
| CYP3A4 inhibition | + | 0.5050 | 50.50% |
| CYP2C9 inhibition | - | 0.7907 | 79.07% |
| CYP2C19 inhibition | - | 0.7562 | 75.62% |
| CYP2D6 inhibition | - | 0.7223 | 72.23% |
| CYP1A2 inhibition | - | 0.5926 | 59.26% |
| CYP2C8 inhibition | - | 0.8203 | 82.03% |
| CYP inhibitory promiscuity | - | 0.8177 | 81.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8122 | 81.22% |
| Carcinogenicity (trinary) | Non-required | 0.5466 | 54.66% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.9760 | 97.60% |
| Skin irritation | - | 0.7500 | 75.00% |
| Skin corrosion | - | 0.9067 | 90.67% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4605 | 46.05% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8384 | 83.84% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.9266 | 92.66% |
| Acute Oral Toxicity (c) | III | 0.5010 | 50.10% |
| Estrogen receptor binding | - | 0.7006 | 70.06% |
| Androgen receptor binding | - | 0.6394 | 63.94% |
| Thyroid receptor binding | + | 0.5823 | 58.23% |
| Glucocorticoid receptor binding | + | 0.5588 | 55.88% |
| Aromatase binding | + | 0.6554 | 65.54% |
| PPAR gamma | + | 0.6275 | 62.75% |
| Honey bee toxicity | - | 0.8117 | 81.17% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.5566 | 55.66% |
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 | 97.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.28% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.62% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.34% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.12% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.72% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.11% | 97.09% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.04% | 89.67% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 82.83% | 96.76% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.54% | 98.59% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 80.32% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.03% | 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 | 162906273 |
| LOTUS | LTS0013177 |
| wikiData | Q105375165 |