4,5-dibromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide
| Internal ID | 4af56574-7880-4966-8641-8fe3af56e948 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | 4,5-dibromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H21Br4N5O2/c18-10-8-12(25-14(10)20)16(27)23-6-2-1-4-22-5-3-7-24-17(28)13-9-11(19)15(21)26-13/h8-9,22,25-26H,1-7H2,(H,23,27)(H,24,28) |
| InChI Key | FUQALZZVMROPCY-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H21Br4N5O2 |
| Molecular Weight | 647.00 g/mol |
| Exact Mass | 646.83878 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 4,5-dibromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/4a8d4730-801e-11ee-a1d2-0ff068db514b.jpg "2D Structure of 4,5-dibromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9202 | 92.02% |
| Caco-2 | - | 0.8338 | 83.38% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5518 | 55.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9185 | 91.85% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7075 | 70.75% |
| P-glycoprotein inhibitior | - | 0.4832 | 48.32% |
| P-glycoprotein substrate | + | 0.6596 | 65.96% |
| CYP3A4 substrate | - | 0.5696 | 56.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7090 | 70.90% |
| CYP3A4 inhibition | - | 0.6197 | 61.97% |
| CYP2C9 inhibition | - | 0.7442 | 74.42% |
| CYP2C19 inhibition | - | 0.5890 | 58.90% |
| CYP2D6 inhibition | - | 0.7888 | 78.88% |
| CYP1A2 inhibition | - | 0.5168 | 51.68% |
| CYP2C8 inhibition | - | 0.9219 | 92.19% |
| CYP inhibitory promiscuity | - | 0.6795 | 67.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8422 | 84.22% |
| Carcinogenicity (trinary) | Non-required | 0.6262 | 62.62% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.8500 | 85.00% |
| Skin irritation | - | 0.7522 | 75.22% |
| Skin corrosion | - | 0.9142 | 91.42% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4555 | 45.55% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8712 | 87.12% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.9124 | 91.24% |
| Acute Oral Toxicity (c) | III | 0.5949 | 59.49% |
| Estrogen receptor binding | + | 0.6963 | 69.63% |
| Androgen receptor binding | - | 0.6074 | 60.74% |
| Thyroid receptor binding | + | 0.7548 | 75.48% |
| Glucocorticoid receptor binding | + | 0.5668 | 56.68% |
| Aromatase binding | + | 0.6558 | 65.58% |
| PPAR gamma | + | 0.7684 | 76.84% |
| Honey bee toxicity | - | 0.9607 | 96.07% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.4523 | 45.23% |
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 | 96.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.96% | 98.95% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 89.88% | 94.01% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.10% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.02% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.38% | 90.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.18% | 89.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.08% | 98.59% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 86.42% | 90.48% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.10% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.40% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.66% | 95.56% |
| CHEMBL1936 | P10721 | Stem cell growth factor receptor | 82.14% | 84.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.79% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.57% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10508413 |
| LOTUS | LTS0033587 |
| wikiData | Q105001943 |