N-[(E)-3-[(4R)-2-amino-4-[2-amino-4-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-5-oxo-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
| Internal ID | 7987aac8-56c0-4932-9e51-8230d61db14f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | N-[(E)-3-[(4R)-2-amino-4-[2-amino-4-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-5-oxo-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H21Br3N10O3/c23-10-7-13(30-9-10)17(36)28-5-1-3-12-15(33-20(26)32-12)22(19(38)34-21(27)35-22)4-2-6-29-18(37)14-8-11(24)16(25)31-14/h1-4,7-9,30-31H,5-6H2,(H,28,36)(H,29,37)(H3,26,32,33)(H3,27,34,35,38)/b3-1+,4-2+/t22-/m1/s1 |
| InChI Key | KVODITVXAKREHO-OMVZTBPASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H21Br3N10O3 |
| Molecular Weight | 713.20 g/mol |
| Exact Mass | 711.93277 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of N-[(E)-3-[(4R)-2-amino-4-[2-amino-4-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-5-oxo-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/cff0c8b0-85a9-11ee-b46d-171599f2e307.jpg "2D Structure of N-[(E)-3-[(4R)-2-amino-4-[2-amino-4-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-5-oxo-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8763 | 87.63% |
| Caco-2 | - | 0.8888 | 88.88% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5042 | 50.42% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8698 | 86.98% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.7409 | 74.09% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8693 | 86.93% |
| P-glycoprotein inhibitior | + | 0.7154 | 71.54% |
| P-glycoprotein substrate | + | 0.6433 | 64.33% |
| CYP3A4 substrate | + | 0.6448 | 64.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8686 | 86.86% |
| CYP3A4 inhibition | - | 0.6645 | 66.45% |
| CYP2C9 inhibition | - | 0.7542 | 75.42% |
| CYP2C19 inhibition | - | 0.6668 | 66.68% |
| CYP2D6 inhibition | - | 0.8458 | 84.58% |
| CYP1A2 inhibition | - | 0.6402 | 64.02% |
| CYP2C8 inhibition | + | 0.5283 | 52.83% |
| CYP inhibitory promiscuity | - | 0.8946 | 89.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7004 | 70.04% |
| Carcinogenicity (trinary) | Non-required | 0.5144 | 51.44% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.9429 | 94.29% |
| Skin irritation | - | 0.7634 | 76.34% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5142 | 51.42% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5676 | 56.76% |
| skin sensitisation | - | 0.8254 | 82.54% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6431 | 64.31% |
| Acute Oral Toxicity (c) | III | 0.6024 | 60.24% |
| Estrogen receptor binding | + | 0.6287 | 62.87% |
| Androgen receptor binding | + | 0.6251 | 62.51% |
| Thyroid receptor binding | + | 0.6890 | 68.90% |
| Glucocorticoid receptor binding | + | 0.6791 | 67.91% |
| Aromatase binding | + | 0.6409 | 64.09% |
| PPAR gamma | + | 0.7101 | 71.01% |
| Honey bee toxicity | - | 0.7562 | 75.62% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7773 | 77.73% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.45% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.46% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.75% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.27% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.35% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.71% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.03% | 90.17% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 90.16% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.18% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.62% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.67% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.20% | 90.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.55% | 89.34% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.37% | 95.92% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.20% | 80.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.84% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.70% | 96.90% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.36% | 89.67% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 81.66% | 93.53% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.05% | 94.01% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162885477 |
| LOTUS | LTS0171383 |
| wikiData | Q105146636 |