2-(2-amino-1H-imidazol-5-yl)-3,4-bis[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
| Internal ID | dbcec20d-0806-4173-bbb1-942d802de662 |
| 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 | 2-(2-amino-1H-imidazol-5-yl)-3,4-bis[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid |
| SMILES (Canonical) | C1=C(NC=C1Br)C(=O)NCC2C(C(C2C3=CN=C(N3)N)C(=O)O)CNC(=O)C4=CC(=CN4)Br |
| SMILES (Isomeric) | C1=C(NC=C1Br)C(=O)NCC2C(C(C2C3=CN=C(N3)N)C(=O)O)CNC(=O)C4=CC(=CN4)Br |
| InChI | InChI=1S/C20H21Br2N7O4/c21-8-1-12(24-3-8)17(30)26-5-10-11(6-27-18(31)13-2-9(22)4-25-13)16(19(32)33)15(10)14-7-28-20(23)29-14/h1-4,7,10-11,15-16,24-25H,5-6H2,(H,26,30)(H,27,31)(H,32,33)(H3,23,28,29) |
| InChI Key | SJXLCFWCEINREE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H21Br2N7O4 |
| Molecular Weight | 583.20 g/mol |
| Exact Mass | 583.00013 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-(2-amino-1H-imidazol-5-yl)-3,4-bis[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/955bfea0-8582-11ee-9968-2b08acebbd55.jpg "2D Structure of 2-(2-amino-1H-imidazol-5-yl)-3,4-bis[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5569 | 55.69% |
| Caco-2 | - | 0.8568 | 85.68% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5644 | 56.44% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.9254 | 92.54% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9009 | 90.09% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6560 | 65.60% |
| P-glycoprotein inhibitior | - | 0.5089 | 50.89% |
| P-glycoprotein substrate | + | 0.5264 | 52.64% |
| CYP3A4 substrate | + | 0.5160 | 51.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8957 | 89.57% |
| CYP3A4 inhibition | - | 0.9657 | 96.57% |
| CYP2C9 inhibition | - | 0.7889 | 78.89% |
| CYP2C19 inhibition | - | 0.7361 | 73.61% |
| CYP2D6 inhibition | - | 0.8782 | 87.82% |
| CYP1A2 inhibition | - | 0.6221 | 62.21% |
| CYP2C8 inhibition | - | 0.6429 | 64.29% |
| CYP inhibitory promiscuity | - | 0.9703 | 97.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7165 | 71.65% |
| Carcinogenicity (trinary) | Non-required | 0.4908 | 49.08% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9612 | 96.12% |
| Skin irritation | - | 0.7652 | 76.52% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6892 | 68.92% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8555 | 85.55% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.9137 | 91.37% |
| Acute Oral Toxicity (c) | III | 0.5668 | 56.68% |
| Estrogen receptor binding | + | 0.5591 | 55.91% |
| Androgen receptor binding | + | 0.6796 | 67.96% |
| Thyroid receptor binding | + | 0.5397 | 53.97% |
| Glucocorticoid receptor binding | - | 0.5412 | 54.12% |
| Aromatase binding | - | 0.5136 | 51.36% |
| PPAR gamma | + | 0.5173 | 51.73% |
| Honey bee toxicity | - | 0.8609 | 86.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8691 | 86.91% |
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 | 96.23% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.93% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.02% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.44% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.03% | 81.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.61% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.69% | 98.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.69% | 89.67% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 84.66% | 93.24% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.72% | 96.38% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.34% | 83.82% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.33% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.71% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.11% | 100.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 81.01% | 94.01% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85084140 |
| LOTUS | LTS0267456 |
| wikiData | Q105254620 |