methyl 2-(2-amino-1H-imidazol-5-yl)-3,4-bis[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylate
| Internal ID | 0c4408df-3bb5-4c9f-ac98-b8c4dddf0319 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives |
| IUPAC Name | methyl 2-(2-amino-1H-imidazol-5-yl)-3,4-bis[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H23Br2N7O4/c1-34-20(33)17-12(7-28-19(32)14-3-10(23)5-26-14)11(16(17)15-8-29-21(24)30-15)6-27-18(31)13-2-9(22)4-25-13/h2-5,8,11-12,16-17,25-26H,6-7H2,1H3,(H,27,31)(H,28,32)(H3,24,29,30) |
| InChI Key | LVDKKOOTMKCMLK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H23Br2N7O4 |
| Molecular Weight | 597.30 g/mol |
| Exact Mass | 597.01578 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of methyl 2-(2-amino-1H-imidazol-5-yl)-3,4-bis[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/5e84ba30-86ec-11ee-af16-7f943c71272f.jpg "2D Structure of methyl 2-(2-amino-1H-imidazol-5-yl)-3,4-bis[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7077 | 70.77% |
| Caco-2 | - | 0.8130 | 81.30% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5433 | 54.33% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9196 | 91.96% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7901 | 79.01% |
| P-glycoprotein inhibitior | + | 0.6625 | 66.25% |
| P-glycoprotein substrate | + | 0.6619 | 66.19% |
| CYP3A4 substrate | + | 0.5809 | 58.09% |
| CYP2C9 substrate | - | 0.8137 | 81.37% |
| CYP2D6 substrate | - | 0.8809 | 88.09% |
| CYP3A4 inhibition | - | 0.9247 | 92.47% |
| CYP2C9 inhibition | - | 0.6778 | 67.78% |
| CYP2C19 inhibition | - | 0.6059 | 60.59% |
| CYP2D6 inhibition | - | 0.8738 | 87.38% |
| CYP1A2 inhibition | + | 0.5176 | 51.76% |
| CYP2C8 inhibition | - | 0.6018 | 60.18% |
| CYP inhibitory promiscuity | - | 0.8468 | 84.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7404 | 74.04% |
| Carcinogenicity (trinary) | Non-required | 0.4817 | 48.17% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9624 | 96.24% |
| Skin irritation | - | 0.7843 | 78.43% |
| Skin corrosion | - | 0.9295 | 92.95% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6559 | 65.59% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6665 | 66.65% |
| skin sensitisation | - | 0.8591 | 85.91% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8362 | 83.62% |
| Acute Oral Toxicity (c) | III | 0.5916 | 59.16% |
| Estrogen receptor binding | + | 0.5952 | 59.52% |
| Androgen receptor binding | + | 0.6955 | 69.55% |
| Thyroid receptor binding | + | 0.6061 | 60.61% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5367 | 53.67% |
| PPAR gamma | - | 0.5408 | 54.08% |
| Honey bee toxicity | - | 0.8030 | 80.30% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8679 | 86.79% |
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 | 98.56% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.60% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.56% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.56% | 98.75% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 89.99% | 97.53% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.28% | 97.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.71% | 90.17% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 86.08% | 93.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.63% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.95% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.29% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.52% | 94.73% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.53% | 85.30% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.53% | 89.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.66% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75296663 |
| LOTUS | LTS0148779 |
| wikiData | Q105157804 |